LMucko/crystallography-open-database huggingface dataset:
3,8α-Dihydroxyestra-1,3,5(10),6-tetraen-17-one
Czerwinski, E.W.; Cao, Z.; Liehr, J.; Acta Crystallographica Section C 50 (1994) 601–603; doi:10.1107/S0108270193007036

data_2009619
_publ_section_title
;
 3,8\a-Dihydroxyestra-1,3,5(10),6-tetraen-17-one
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              601
_journal_page_last               603
_journal_paper_doi               10.1107/S0108270193007036
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C18 H20 O3'
_chemical_formula_weight         284.4
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                   6.1920(10)
_cell_length_b                   13.9900(10)
_cell_length_c                   16.883(2)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    292
_cell_measurement_theta_max      35
_cell_measurement_theta_min      10
_cell_volume                     1462.5(3)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            1627
_diffrn_reflns_theta_max         70
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.658
_exptl_absorpt_correction_T_max  1.514
_exptl_absorpt_correction_T_min  0.806
_exptl_absorpt_correction_type   'refdelf (DIFABS; Walker & Stuart, 1983)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_description       irregular
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.250(10)
_refine_diff_density_min         -0.330(10)
_refine_ls_goodness_of_fit_obs   1.006
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     267
_refine_ls_number_reflns         1607
_refine_ls_R_factor_obs          0.067
_refine_ls_shift/esd_max         0.03
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.066
_reflns_number_observed          1607
_reflns_number_total             1627
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            hh1077.cif
_cod_data_source_block           hh1077_structure_1_of_1
_cod_depositor_comments
;
 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-17
;
_cod_original_cell_volume        1462.6(5)
_cod_database_code               2009619
1-(3-Quinolyl)-4-(2-thienyl)-1,3-butadiyne, C~17~H~9~NS
Barrow, M. J.; Milburn, G. H. W.; Zeng, Z.; Sarkar, A.; Talwar, S. S.; Acta Crystallographica Section C 50 (1994) 650–652; doi:10.1107/S0108270193009497

data_2009632
_publ_section_title
;
 1-(3-Quinolyl)-4-(2-thienyl)-1,3-butadiyne, C~17~H~9~NS
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              650
_journal_page_last               652
_journal_paper_doi               10.1107/S0108270193009497
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C17 H9 N S'
_chemical_formula_weight         259
_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           'SHELX76 (Sheldrick, 1976)'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   6.98(2)
_cell_length_b                   29.76(2)
_cell_length_c                   12.491(7)
_cell_measurement_reflns_used    14
_cell_measurement_temperature    298
_cell_measurement_theta_max      10.5
_cell_measurement_theta_min      4
_cell_volume                     2595(8)
_diffrn_measurement_device       'Stoe Stadi-2 circle'
_diffrn_measurement_method       '\w-step scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2207
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        .0
_diffrn_standards_interval_time  90
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.23
_exptl_absorpt_correction_type   'analytical (SHELX76; Sheldrick, 1976)'
_exptl_crystal_colour            'Pale yellow'
_exptl_crystal_density_diffrn    1.32
_exptl_crystal_density_meas      1.32
_exptl_crystal_density_method    'flotation in aqueous KI'
_exptl_crystal_description       Needles
_exptl_crystal_size_max          0.72
_exptl_crystal_size_mid          0.56
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.3
_refine_diff_density_min         -0.3
_refine_ls_extinction_method     none
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     134
_refine_ls_number_reflns         982
_refine_ls_R_factor_obs          0.064
_refine_ls_shift/esd_max         0.06
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      'see text'
_refine_ls_wR_factor_obs         0.065
_reflns_number_observed          982
_reflns_number_total             2207
_reflns_observed_criterion       F~o~>4\s(F~o~)
_cod_data_source_file            li1064.cif
_cod_data_source_block           li1064_structure_1_of_1
_cod_original_cell_volume        2594.7
_cod_original_formula_sum        'C17 H9 N1 S1'
_cod_database_code               2009632
X-ray Rietveld structure refinement of Ca, Sr and Ba <i>meta</i>-antimonates
DeBoer, B.G.; Young, R.A.; Sakthivel, A.; Acta Crystallographica Section C 50 (1994) 476–482; doi:10.1107/S0108270193008480

data_2009656
_publ_section_title
;
 X-ray Rietveld structure refinement of Ca, Sr and Ba
 <i>meta</i>-antimonates
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              476
_journal_page_last               482
_journal_paper_doi               10.1107/S0108270193008480
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'Ca O6 Sb2'
_chemical_formula_weight         379.58
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3 2'
_symmetry_space_group_name_H-M   'P -3 1 m'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   5.2405(4)
_cell_length_b                   5.2405(4)
_cell_length_c                   5.0221(4)
_cell_measurement_temperature    294
_cell_measurement_theta_max      67.5
_cell_measurement_theta_min      7.5
_cell_volume                     119.443(16)
_diffrn_measurement_device       'Siemens \q-2\q'
_diffrn_radiation_type           CuK\a~1,2~
_diffrn_radiation_wavelength     '1.54056, 1.54439'
_diffrn_reflns_theta_max         67.5
_exptl_absorpt_coefficient_mu    102
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    5.28
_exptl_crystal_description       powder
_refine_ls_goodness_of_fit_obs   '1.78 (S~wp~)'
_refine_ls_number_parameters     '18 (3 background)'
_refine_ls_R_factor_obs          '0.0444 (R~B~)'
_refine_ls_shift/esd_max         0.3
_refine_ls_wR_factor_obs         '0.170 (R~wp~)'
_cod_data_source_file            st1071.cif
_cod_data_source_block           st1071_structure_1_of_2
_cod_original_cell_volume        119.45(2)
_cod_original_formula_sum        'Ca Sb2 O6'
_cod_database_code               2009656
X-ray Rietveld structure refinement of Ca, Sr and Ba <i>meta</i>-antimonates
DeBoer, B.G.; Young, R.A.; Sakthivel, A.; Acta Crystallographica Section C 50 (1994) 476–482; doi:10.1107/S0108270193008480

data_2009657
_publ_section_title
;
 X-ray Rietveld structure refinement of Ca, Sr and Ba
 <i>meta</i>-antimonates
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              476
_journal_page_last               482
_journal_paper_doi               10.1107/S0108270193008480
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'O6 Sb2 Sr'
_chemical_formula_weight         427.12
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3 2'
_symmetry_space_group_name_H-M   'P -3 1 m'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                120.
_cell_formula_units_Z            1
_cell_length_a                   5.2724(4)
_cell_length_b                   5.2724(4)
_cell_length_c                   5.3659(4)
_cell_measurement_temperature    294
_cell_measurement_theta_max      67.5
_cell_measurement_theta_min      7.5
_cell_volume                     129.178(17)
_diffrn_measurement_device       'Siemens \q-2\q'
_diffrn_radiation_type           CuK\a~1,2~
_diffrn_radiation_wavelength     '1.54056, 1.54439'
_diffrn_reflns_theta_max         67.5
_exptl_absorpt_coefficient_mu    100
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    5.49
_exptl_crystal_description       powder
_refine_ls_goodness_of_fit_obs   '1.37 (S~wp~)'
_refine_ls_number_parameters     '19 (4 background)'
_refine_ls_R_factor_obs          '0.0453 (R~B~)'
_refine_ls_shift/esd_max         0.3
_refine_ls_wR_factor_obs         '0.211 (R~wp~)'
_cod_data_source_file            st1071.cif
_cod_data_source_block           st1071_structure_2_of_2
_cod_original_cell_volume        129.18(2)
_cod_original_formula_sum        'Sr1 Sb2O6'
_cod_database_code               2009657
X-ray Rietveld structure refinement of Ca, Sr and Ba <i>meta</i>-antimonates
DeBoer, B.G.; Young, R.A.; Sakthivel, A.; Acta Crystallographica Section C 50 (1994) 476–482; doi:10.1107/S0108270193008480

data_2009658
_publ_section_title
;
 X-ray Rietveld structure refinement of Ca, Sr and Ba
 <i>meta</i>-antimonates
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              476
_journal_page_last               482
_journal_paper_doi               10.1107/S0108270193008480
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'Ba O6 Sb2'
_chemical_formula_weight         476.84
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3 2'
_symmetry_space_group_name_H-M   'P -3 1 m'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                120.
_cell_formula_units_Z            1
_cell_length_a                   5.3036(4)
_cell_length_b                   5.3036(4)
_cell_length_c                   5.7602(4)
_cell_measurement_temperature    294
_cell_measurement_theta_max      67.5
_cell_measurement_theta_min      7.5
_cell_volume                     140.317(18)
_diffrn_measurement_device       'Siemens \q-2\q'
_diffrn_radiation_type           CuK\a~1,2~
_diffrn_radiation_wavelength     '1.54056, 1.54439'
_diffrn_reflns_theta_max         67.5
_exptl_absorpt_coefficient_mu    133
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    5.64
_exptl_crystal_description       powder
_refine_ls_goodness_of_fit_obs   '1.36 (S~wp~)'
_refine_ls_number_parameters     '18 (3 background)'
_refine_ls_R_factor_obs          '0.0501 (R~B~)'
_refine_ls_shift/esd_max         0.3
_refine_ls_wR_factor_obs         '0.229 (R~wp~)'
_cod_data_source_file            st1071.cif
_cod_data_source_block           III
_cod_original_cell_volume        140.32(2)
_cod_original_formula_sum        'Ba1 Sb2 O6'
_cod_database_code               2009658
A copper monofluorophosphate, Cu(H~2~O)~2~(NH~4~)~2~(PO~3~F)~2~
Berraho, M.; Vegas, A.; Martinez-Ripoll, M.; Rafiq, M.; Acta Crystallographica Section C 50 (1994) 666–668; doi:10.1107/S0108270193010789

data_2009672
_publ_section_title
;
 A copper monofluorophosphate, Cu(H~2~O)~2~(NH~4~)~2~(PO~3~F)~2~
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              666
_journal_page_last               668
_journal_paper_doi               10.1107/S0108270193010789
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'Cu1 F2 H12 N2 O8 P2'
_chemical_formula_sum            'Cu F2 H12 N2 O8 P2'
_chemical_formula_weight         331.6
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 114.59(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   13.454(2)
_cell_length_b                   5.243(2)
_cell_length_c                   7.518(2)
_cell_measurement_reflns_used    38
_cell_measurement_temperature    293
_cell_measurement_theta_max      30
_cell_measurement_theta_min      10
_cell_volume                     482.2(2)
_diffrn_measurement_device       'Four-circle XRD 3000S'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.032
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            497
_diffrn_reflns_theta_max         65
_diffrn_standards_decay_%        'not observed'
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    7.4
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.28
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.35
_refine_diff_density_min         -0.41
_refine_ls_extinction_coef       0.26E-6
_refine_ls_extinction_method     'least squares'
_refine_ls_goodness_of_fit_obs   0.996
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     54
_refine_ls_number_reflns         461
_refine_ls_R_factor_obs          0.048
_refine_ls_shift/esd_max         0.35
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.045
_reflns_number_observed          461
_reflns_number_total             461
_cod_data_source_file            al1067.cif
_cod_data_source_block           al1067_structure_1_of_1
_cod_original_cell_volume        482.2(4)
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_original_formula_sum        'Cu1 F2 H12 N2 O8 P2'
_cod_database_code               2009672
Refinement of the Structure of Hilgardite-1A
Burns, P.C.; Hawthorne, F.C.; Acta Crystallographica Section C 50 (1994) 653–655; doi:

data_2009683
_publ_section_title
;
Refinement of the Structure of Hilgardite-1A
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              653
_journal_page_last               655
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'B5 Ca2 Cl H2 O10'
_chemical_formula_weight         331.67
_space_group_IT_number           1
_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'
_cell_angle_alpha                61.600(10)
_cell_angle_beta                 118.720(10)
_cell_angle_gamma                105.860(10)
_cell_formula_units_Z            1
_cell_length_a                   6.4520(10)
_cell_length_b                   6.5590(10)
_cell_length_c                   6.2860(10)
_cell_measurement_temperature    297
_cell_volume                     204.90(6)
_exptl_crystal_density_diffrn    2.688
_refine_ls_R_factor_obs          0.019
_refine_ls_wR_factor_obs         0.025
_cod_depositor_comments
;
 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-30
;
_cod_original_formula_sum        'B5 Ca2 Cl1 H2 O10'
_cod_database_code               2009683
3-(Benzoylamino)propanoic acid and 6-[(4-nitrobenzoyl)amino]hexanoic acid
Feeder, N.; Jones, W.; Acta Crystallographica Section C 50 (1994) 813–816; doi:10.1107/S010827019301087X

data_2009699
_publ_section_title
;
 3-(Benzoylamino)propanoic acid and 6-[(4-nitrobenzoyl)amino]hexanoic
 acid
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              813
_journal_page_last               816
_journal_paper_doi               10.1107/S010827019301087X
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C10 H11 N O3'
_chemical_formula_weight         193.20
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2bc 2ac'
_space_group_name_H-M_alt        'P c a b'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   15.9300(10)
_cell_length_b                   10.860(2)
_cell_length_c                   11.135(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     1926.4(8)
_diffrn_measurement_device       'Enraf-Nonius CAD-4 four circle'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3186
_diffrn_reflns_theta_max         30
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.09
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'white,transparent '
_exptl_crystal_density_diffrn    1.33
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.25
_refine_diff_density_min         -0.17
_refine_ls_goodness_of_fit_obs   1.001
_refine_ls_hydrogen_treatment    'see text'
_refine_ls_number_parameters     142
_refine_ls_number_reflns         1790
_refine_ls_R_factor_obs          0.050
_refine_ls_shift/esd_max         0.114
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.050
_reflns_number_observed          1790
_reflns_number_total             2807
_reflns_observed_criterion       F>3\sF
_cod_data_source_file            hu1017.cif
_cod_data_source_block           hu1017_stucture_1_of_2
_cod_original_cell_volume        1926
_cod_original_formula_sum        'C10 H11 N1 O3'
_cod_database_code               2009699
6-Oxo-6-(phenylamino)hexanoic acid [two polymorphic forms, (I) and (II)] and 4-oxo-4-(<i>N</i>-methylphenylamino)butanoic acid (III)
Feeder, N.; Jones, W.; Acta Crystallographica Section C 50 (1994) 816–820; doi:10.1107/S0108270193010881

data_2009702
_publ_section_title
;
 6-Oxo-6-(phenylamino)hexanoic acid [two polymorphic forms, (I) and
 (II)] and 4-oxo-4-(<i>N</i>-methylphenylamino)butanoic acid (III)
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              816
_journal_page_last               820
_journal_paper_doi               10.1107/S0108270193010881
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C12 H15 N O3'
_chemical_formula_weight         221.12
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2bc 2ac'
_space_group_name_H-M_alt        'P c a b'
_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                   24.220(9)
_cell_length_b                   9.675(6)
_cell_length_c                   10.094(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      13
_cell_measurement_theta_min      8
_cell_volume                     2365(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4 four circle'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       -11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4186
_diffrn_reflns_theta_max         25
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.054
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'white, transparent'
_exptl_crystal_density_diffrn    1.24
_exptl_crystal_description       rods
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.26
_refine_diff_density_min         -0.30
_refine_ls_goodness_of_fit_obs   0.922
_refine_ls_hydrogen_treatment    'see text'
_refine_ls_number_parameters     151
_refine_ls_number_reflns         971
_refine_ls_R_factor_obs          0.078
_refine_ls_shift/esd_max         0.009
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.078
_reflns_number_observed          971
_reflns_number_total             1843
_reflns_observed_criterion       F>3\sF
_cod_data_source_file            hu1018.cif
_cod_data_source_block           hu1018_structure_2_of_3
_cod_original_cell_volume        2365
_cod_original_formula_sum        'C12 H15 N1 O3'
_cod_database_code               2009702