LMucko/crystallography-open-database huggingface dataset:
<i>N</i>^{α^}-<i>tert</i>-Butoxycarbonyl-<i>N</i>^{τ^}-benzylhistidine <i>p</i>-Nitrobenzyl Ester
Mishnev, A. F.; Kemme, A. A.; Ancans, J. J.; Acta Crystallographica Section C 51 (1995) 2601–2603; doi:10.1107/S0108270195006834

data_2004328
_publ_section_title
;
 <i>N</i>^{\a^}-<i>tert</i>-Butoxycarbonyl-<i>N</i>^{\t^}-benzylhistidine
 <i>p</i>-Nitrobenzyl Ester
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2601
_journal_page_last               2603
_journal_paper_doi               10.1107/S0108270195006834
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C25 H28 N4 O6'
_chemical_formula_weight         480.52
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 95.46(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.558(2)
_cell_length_b                   8.776(3)
_cell_length_c                   25.153(7)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293
_cell_measurement_theta_max      16
_cell_measurement_theta_min      12
_cell_volume                     1221.3(7)
_diffrn_measurement_device       'Syntex P2~1~'
_diffrn_measurement_method       '\q/2\q scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.00
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2221
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.09
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.31
_exptl_crystal_description       parallelepiped
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.14
_refine_diff_density_min         -0.17
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.988
_refine_ls_hydrogen_treatment    'H atoms refined isotropically'
_refine_ls_number_parameters     427
_refine_ls_number_reflns         1953
_refine_ls_R_factor_obs          0.049
_refine_ls_shift/esd_max         0.173
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.049
_reflns_number_observed          1953
_reflns_number_total             2107
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            vs1017.cif
_cod_data_source_block           vs1017a
_cod_original_sg_symbol_Hall     'P 2y1'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2004328
Triclinic α-LiNaCO~3~
Yatsenko, Alexandr V.; Zhukov, Sergei G.; D'yakov, Vladimir A.; Schenk, Hendrik.; Acta Crystallographica, Section C: Crystal Structure Communications 52 (1996) 1–3; doi:10.1107/s0108270195010584

data_2004377
_publ_section_title
;
 Triclinic \a-LiNaCO~3~
;
_journal_coden_ASTM              ACSCEE
_journal_issue                   1
_journal_name_full
;
 Acta Crystallographica, Section C: Crystal Structure Communications
;
_journal_page_first              1
_journal_page_last               3
_journal_paper_doi               10.1107/s0108270195010584
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C1 Li1 Na1 O3'
_chemical_formula_sum            'C Li Na O3'
_chemical_formula_weight         89.94
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                88.41(2)
_cell_angle_beta                 91.70(3)
_cell_angle_gamma                119.95(3)
_cell_formula_units_Z            9
_cell_length_a                   14.265(4)
_cell_length_b                   14.261(3)
_cell_length_c                   3.3050(10)
_cell_measurement_temperature    295(2)
_cell_volume                     582.2(3)
_exptl_crystal_density_diffrn    2.309
_exptl_crystal_density_meas      2.29
_cod_original_formula_sum        'C1 Li1 Na1 O3'
_cod_database_code               2004377
KMoO~2~AsO~4~
Zid, M. F.; Jouini, T.; Acta Crystallographica, Section C: Crystal Structure Communications 52 (1996) 3–5; doi:10.1107/s0108270195010572

data_2004378
_publ_section_title
;
 KMoO~2~AsO~4~
;
_journal_coden_ASTM              ACSCEE
_journal_issue                   1
_journal_name_full
;
 Acta Crystallographica, Section C: Crystal Structure Communications
;
_journal_page_first              3
_journal_page_last               5
_journal_paper_doi               10.1107/s0108270195010572
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'K MoO2 AsO4'
_chemical_formula_structural     'K MoO2 AsO4'
_chemical_formula_sum            'As K Mo O6'
_chemical_formula_weight         305.956
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.679(3)
_cell_length_b                   6.618(4)
_cell_length_c                   6.978(4)
_cell_measurement_temperature    293(2)
_cell_volume                     493.2(4)
_exptl_crystal_density_diffrn    4.1208
_cod_database_code               2004378
Tin(II) Oxyhydroxide by X-ray Powder Diffraction
Abrahams, I.; Grimes, S. M.; Johnston, S. R.; Knowles, J. C.; Acta Crystallographica Section C 52 (1996) 286–288; doi:10.1107/S0108270195012625

data_2004482
_publ_section_title
;
 Tin(II) Oxyhydroxide by X-ray Powder Diffraction
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              286
_journal_page_last               288
_journal_paper_doi               10.1107/S0108270195012625
_journal_volume                  52
_journal_year                    1996
_chemical_compound_source        Synthetic
_chemical_formula_moiety         'Sn6 O4 (OH)4'
_chemical_formula_sum            'H4 O8 Sn6'
_chemical_formula_weight         844.16
_chemical_name_mineral           Hydroromarchite
_space_group_IT_number           114
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P -4 2n'
_symmetry_space_group_name_H-M   'P -4 21 c'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.9268(4)
_cell_length_b                   7.9268(4)
_cell_length_c                   9.1025(5)
_cell_measurement_reflns_used    464
_cell_measurement_temperature    298
_cell_measurement_theta_max      55
_cell_measurement_theta_min      5
_cell_volume                     571.95(5)
_computing_molecular_graphics    'SNOOPI (Davies, 1983)'
_computing_publication_material  'Word for Windows 6.0 (Microsoft, 1994)'
_computing_structure_refinement  GSAS
_computing_structure_solution    'GSAS (Larson & Von Dreele, 1987)'
_database_code_amcsd             0010306
_diffrn_measurement_device       'Siemens D-5000 X-ray'
_diffrn_measurement_method       '\q/2\q scan'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_exptl_absorpt_coefficient_mu    105.6
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    4.904
_exptl_crystal_description       powder
_refine_ls_hydrogen_treatment    'H atoms not located'
_refine_ls_number_parameters     33
_refine_ls_number_reflns         464
_refine_ls_R_factor_obs          0.0332
_refine_ls_shift/esd_max         -0.10
_refine_ls_structure_factor_coef 'profile intensities'
_refine_ls_weighting_scheme      ?
_refine_ls_wR_factor_obs         0.0436
_cod_data_source_file            br1120.cif
_cod_data_source_block           br1120a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' N/A' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        571.94(8)
_cod_database_code               2004482
Dupeyredioxyl (1,3,5,7-Tetramethyl-2,6-diazaadamantane-<i>N</i>,<i>N</i>'-dioxyl)
Dromzee, Y.; Chiarelli, R.; Gambarelli, S.; Rassat, A.; Acta Crystallographica Section C 52 (1996) 474–477; doi:10.1107/S0108270195008286

data_2004529
_publ_section_title
;
 Dupeyredioxyl
 (1,3,5,7-Tetramethyl-2,6-diazaadamantane-<i>N</i>,<i>N</i>'-dioxyl)
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              474
_journal_page_last               477
_journal_paper_doi               10.1107/S0108270195008286
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C12 H20 N2 O2'
_chemical_formula_weight         224.3
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 105.35(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.381(3)
_cell_length_b                   14.495(3)
_cell_length_c                   10.351(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      15
_cell_measurement_theta_min      14
_cell_volume                     1212.6(6)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.06
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1627
_diffrn_reflns_theta_max         28
_diffrn_standards_decay_%        'not significant'
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.08
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'yellow, orange'
_exptl_crystal_density_diffrn    1.23
_exptl_crystal_description       parallelepiped
_exptl_crystal_size_max          0.76
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.15
_refine_diff_density_min         -0.12
_refine_ls_extinction_coef       55E-6
_refine_ls_extinction_method     'Larson (1970)'
_refine_ls_goodness_of_fit_obs   3.2
_refine_ls_number_parameters     74
_refine_ls_number_reflns         549
_refine_ls_R_factor_obs          0.035
_refine_ls_shift/esd_max         <0.1
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.031
_reflns_number_observed          886
_reflns_number_total             1461
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            pa1162.cif
_cod_data_source_block           \a
_cod_original_cell_volume        1212
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2004529
Dupeyredioxyl (1,3,5,7-Tetramethyl-2,6-diazaadamantane-<i>N</i>,<i>N</i>'-dioxyl)
Dromzee, Y.; Chiarelli, R.; Gambarelli, S.; Rassat, A.; Acta Crystallographica Section C 52 (1996) 474–477; doi:10.1107/S0108270195008286

data_2004530
_publ_section_title
;
 Dupeyredioxyl
 (1,3,5,7-Tetramethyl-2,6-diazaadamantane-<i>N</i>,<i>N</i>'-dioxyl)
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              474
_journal_page_last               477
_journal_paper_doi               10.1107/S0108270195008286
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C12 H20 N2 O2'
_chemical_formula_weight         224.3
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.1558(8)
_cell_length_b                   11.574(1)
_cell_length_c                   9.680(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      15
_cell_measurement_theta_min      14
_cell_volume                     1249.9(3)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1099
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        'not significant'
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.08
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'yellow, orange'
_exptl_crystal_density_diffrn    1.19
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.70
_refine_diff_density_max         0.12
_refine_diff_density_min         -0.12
_refine_ls_extinction_coef       91E-6
_refine_ls_extinction_method     'Larson (1970)'
_refine_ls_goodness_of_fit_obs   2.6
_refine_ls_number_parameters     86
_refine_ls_number_reflns         443
_refine_ls_R_factor_obs          0.040
_refine_ls_shift/esd_max         <0.1
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.034
_reflns_number_observed          443
_reflns_number_total             1099
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            pa1162.cif
_cod_data_source_block           \b
_cod_original_cell_volume        1250
_cod_database_code               2004530
Structures of Five ω-Phthalimidoaliphatic Carboxylic Acids
Feeder, N.; Jones, W.; Acta Crystallographica Section C 52 (1996) 913–919; doi:10.1107/S010827019501626X

data_2004742
_publ_section_title
;
 Structures of Five \w-Phthalimidoaliphatic Carboxylic Acids
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              913
_journal_page_last               919
_journal_paper_doi               10.1107/S010827019501626X
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C10 H7 N O4'
_chemical_formula_weight         205.1
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   7.573(2)
_cell_length_b                   21.152(5)
_cell_length_c                   11.756(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     1883.1(7)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3150
_diffrn_reflns_theta_max         30
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.114
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    1.45
_exptl_crystal_description       Rod
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.30
_refine_diff_density_min         -0.32
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.949
_refine_ls_hydrogen_treatment    'see text'
_refine_ls_number_parameters     142
_refine_ls_number_reflns         907
_refine_ls_R_factor_obs          0.066
_refine_ls_shift/esd_max         0.696
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.066
_reflns_number_observed          907
_reflns_number_total             3150
_reflns_observed_criterion       F>3\sF
_cod_data_source_file            hu1020.cif
_cod_data_source_block           hu1020a
_cod_original_cell_volume        1883.0(10)
_cod_original_formula_sum        'C10 H7 N1 O4'
_cod_database_code               2004742
Structures of Five ω-Phthalimidoaliphatic Carboxylic Acids
Feeder, N.; Jones, W.; Acta Crystallographica Section C 52 (1996) 913–919; doi:10.1107/S010827019501626X

data_2004743
_publ_section_title
;
 Structures of Five \w-Phthalimidoaliphatic Carboxylic Acids
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              913
_journal_page_last               919
_journal_paper_doi               10.1107/S010827019501626X
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C11 H9 N O4'
_chemical_formula_weight         219.1
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 98.84(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.079(4)
_cell_length_b                   8.949(5)
_cell_length_c                   15.893(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      14
_cell_measurement_theta_min      8
_cell_volume                     994.9(9)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.01
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1951
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.113
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    1.46
_exptl_crystal_description       Plate
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.16
_refine_diff_density_min         -0.20
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.756
_refine_ls_hydrogen_treatment    'see text'
_refine_ls_number_parameters     152
_refine_ls_number_reflns         1067
_refine_ls_R_factor_obs          0.046
_refine_ls_shift/esd_max         0.072
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.046
_reflns_number_observed          1067
_reflns_number_total             1886
_reflns_observed_criterion       F>3\sF
_cod_data_source_file            hu1020.cif
_cod_data_source_block           hu1020b
_cod_original_cell_volume        995.0(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C11 H9 N1 O4'
_cod_database_code               2004743
Structures of Five ω-Phthalimidoaliphatic Carboxylic Acids
Feeder, N.; Jones, W.; Acta Crystallographica Section C 52 (1996) 913–919; doi:10.1107/S010827019501626X

data_2004744
_publ_section_title
;
 Structures of Five \w-Phthalimidoaliphatic Carboxylic Acids
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              913
_journal_page_last               919
_journal_paper_doi               10.1107/S010827019501626X
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C12 H11 N O4'
_chemical_formula_weight         233.1
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                100.79(3)
_cell_angle_beta                 104.50(5)
_cell_angle_gamma                83.53(6)
_cell_formula_units_Z            4
_cell_length_a                   7.336(6)
_cell_length_b                   10.950(3)
_cell_length_c                   14.693(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      12
_cell_measurement_theta_min      8
_cell_volume                     1119.8(11)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.03
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4112
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.105
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    1.38
_exptl_crystal_description       Rod
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.28
_refine_diff_density_min         -0.23
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.115
_refine_ls_hydrogen_treatment    'see text'
_refine_ls_number_parameters     315
_refine_ls_number_reflns         1771
_refine_ls_R_factor_obs          0.064
_refine_ls_shift/esd_max         0.136
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.064
_reflns_number_observed          1771
_reflns_number_total             3944
_reflns_observed_criterion       F>3\s(F)
_cod_data_source_file            hu1020.cif
_cod_data_source_block           hu1020c
_cod_original_cell_volume        1119.0(10)
_cod_original_formula_sum        'C12 H11 N1 O4'
_cod_database_code               2004744