LMucko/crystallography-open-database huggingface dataset:
Kenji Kobayashi; Norifumi Kobayashi; Masahiro Ikuta; Bruno Therrien; Shigeru Sakamoto; Kentaro Yamaguchi; Journal of Organic Chemistry 70 (2005) 749–752; doi:10.1021/jo048521i

data_4020040
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              749
_journal_page_last               752
_journal_paper_doi               10.1021/jo048521i
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C55 H53 O12.5'
_chemical_formula_weight         914.02
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                92.762(4)
_cell_angle_beta                 102.061(4)
_cell_angle_gamma                111.491(4)
_cell_formula_units_Z            2
_cell_length_a                   11.637(4)
_cell_length_b                   13.290(4)
_cell_length_c                   18.076(5)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    100.2
_cell_measurement_theta_max      0.0
_cell_measurement_theta_min      0.0
_cell_volume                     2519.9(12)
_diffrn_ambient_temperature      100.2
_diffrn_measurement_device       'Rigaku CCD'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      0.00000
_diffrn_orient_matrix_UB_12      0.00000
_diffrn_orient_matrix_UB_13      0.00000
_diffrn_orient_matrix_UB_21      0.00000
_diffrn_orient_matrix_UB_22      0.00000
_diffrn_orient_matrix_UB_23      0.00000
_diffrn_orient_matrix_UB_31      0.00000
_diffrn_orient_matrix_UB_32      0.00000
_diffrn_orient_matrix_UB_33      0.00000
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.05100
_diffrn_reflns_av_sigmaI/netI    0.135
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            15318
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         28.58
_diffrn_reflns_theta_min         1.16
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            clear
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             966.00
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_reflns_number_gt                3714
_reflns_number_total             11227
_reflns_threshold_expression     I>3.00\s(I)
_cod_original_formula_sum        'C55 H53 O12.50'
_cod_database_code               4020040
Azusa Sato; Hisanaka Ito; Takeo Taguchi; Journal of Organic Chemistry 70 (2005) 709–712; doi:10.1021/jo0489216

data_4020043
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              709
_journal_page_last               712
_journal_paper_doi               10.1021/jo0489216
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C14 H17 N O3'
_chemical_formula_sum            'C14 H17 N O3'
_chemical_formula_weight         247.29
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 97.63(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.741(6)
_cell_length_b                   4.787(4)
_cell_length_c                   27.44(2)
_cell_measurement_reflns_used    4594
_cell_measurement_temperature    93.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     1268(1)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9969
_diffrn_measured_fraction_theta_max 0.9969
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.107
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            6045
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             528.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.47
_refine_diff_density_min         -0.47
_refine_ls_abs_structure_details 'see text'
_refine_ls_abs_structure_Flack   ?
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     165
_refine_ls_number_reflns         1622
_refine_ls_R_factor_gt           0.0720
_refine_ls_shift/su_max          0.0040
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0002Fo^2^ + 0.6500\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1540
_reflns_number_gt                670
_reflns_number_total             1622
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               4020043
Hyuma Masu; Masaki Sakai; Keiki Kishikawa; Makoto Yamamoto; Kentaro Yamaguchi; Shigeo Kohmoto; Journal of Organic Chemistry 70 (2005) 1423–1431; doi:10.1021/jo048233m

data_4020072
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              1423
_journal_page_last               1431
_journal_paper_doi               10.1021/jo048233m
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C50 H54 N2 O4 '
_chemical_formula_sum            'C50 H54 N2 O4'
_chemical_formula_weight         746.99
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 107.503(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.571(4)
_cell_length_b                   10.548(2)
_cell_length_c                   19.756(3)
_cell_measurement_temperature    273.2
_cell_volume                     4286(1)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.9191
_diffrn_measured_fraction_theta_max 0.9191
_diffrn_measurement_device_type  'Bruker Smart1000 CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.066
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            26535
_diffrn_reflns_theta_full        28.79
_diffrn_reflns_theta_max         28.79
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.157
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_exptl_crystal_size_rad          ?
_refine_diff_density_max         0.14
_refine_diff_density_min         -0.15
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.702
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     506
_refine_ls_number_reflns         1498
_refine_ls_R_factor_gt           0.0685
_refine_ls_shift/su_max          1.0856
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00063|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0768
_reflns_number_gt                1498
_reflns_number_total             10276
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_original_formula_sum        'C50 H54 N2 O4 '
_cod_database_code               4020072
Stéphanie Desvergnes; Sandrine Py; Yannick Vallée; Journal of Organic Chemistry 70 (2005) 1459–1462; doi:10.1021/jo048237r

data_4020073
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              1459
_journal_page_last               1462
_journal_paper_doi               10.1021/jo048237r
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C29 H33 N O3'
_chemical_formula_sum            'C29 H33 N O3'
_chemical_formula_weight         443.58
_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'
_cell_angle_alpha                90
_cell_angle_beta                 90.45(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.133(6)
_cell_length_b                   9.044(2)
_cell_length_c                   12.669(5)
_cell_measurement_temperature    293.0
_cell_volume                     1275.6(7)
_diffrn_ambient_temperature      293.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.90
_diffrn_measured_fraction_theta_max 0.64
_diffrn_measurement_device_type  ' Enraf Nonius Kappa CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_orient_matrix_UB_11      0.00000
_diffrn_orient_matrix_UB_12      0.00000
_diffrn_orient_matrix_UB_13      0.00000
_diffrn_orient_matrix_UB_21      0.00000
_diffrn_orient_matrix_UB_22      0.00000
_diffrn_orient_matrix_UB_23      0.00000
_diffrn_orient_matrix_UB_31      0.00000
_diffrn_orient_matrix_UB_32      0.00000
_diffrn_orient_matrix_UB_33      0.00000
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.14856
_diffrn_reflns_av_sigmaI/netI    0.150
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13675
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        19
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.61
_diffrn_standard_refln_index_k   ?
_diffrn_standard_refln_index_l   ?
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.155
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             476.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_reflns_number_gt                1486
_reflns_number_total             2336
_reflns_threshold_expression     I>2.00\s(I)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4020073
Sun-Liang Cui; Xu-Feng Lin; Yan-Guang Wang; Journal of Organic Chemistry 70 (2005) 2866–2869; doi:10.1021/jo047823h

data_4020088
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              2866
_journal_page_last               2869
_journal_paper_doi               10.1021/jo047823h
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C23 H17 N3 O2 '
_chemical_formula_sum            'C23 H17 N3 O2'
_chemical_formula_weight         367.41
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 95.5013(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.3996(2)
_cell_length_b                   9.3240(1)
_cell_length_c                   33.2240(5)
_cell_measurement_reflns_used    18805
_cell_measurement_temperature    295.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.2
_cell_volume                     3823.46(9)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9532
_diffrn_measured_fraction_theta_max 0.9421
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.047
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            26777
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1536.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.26
_refine_diff_density_min         -0.22
_refine_ls_extinction_coef       182(67)
_refine_ls_extinction_method
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     506
_refine_ls_number_reflns         3415
_refine_ls_R_factor_gt           0.0510
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0024Fo^2^ + 1.0000\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1310
_reflns_number_gt                3415
_reflns_number_total             8331
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C23 H17 N3 O2 '
_cod_database_code               4020088
Olga S. Finikova; Sergei E. Aleshchenkov; Raymond P. Brinas; Andrei V. Cheprakov; Patrick J. Carroll; Sergei A. Vinogradov; Journal of Organic Chemistry 70 (2005) 4617–4628; doi:10.1021/jo047741t

data_4020164
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4617
_journal_page_last               4628
_journal_paper_doi               10.1021/jo047741t
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C124 H124 N4 O24 Pd, C4 H10 O'
_chemical_formula_sum            'C128 H134 N4 O25 Pd'
_chemical_formula_weight         2234.79
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      33
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   34.3241(15)
_cell_length_b                   18.0281(8)
_cell_length_c                   18.0481(8)
_cell_measurement_temperature    143(1)
_cell_volume                     11168.1(9)
_diffrn_ambient_temperature      143(1)
_exptl_crystal_density_diffrn    1.329
_cod_database_code               4020164
Dwight D. Kim; Suk Joong Lee; Peter Beak; Journal of Organic Chemistry 70 (2005) 5376–5386; doi:10.1021/jo047752m

data_4020165
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              5376
_journal_page_last               5386
_journal_paper_doi               10.1021/jo047752m
_journal_volume                  70
_journal_year                    2005
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C37 H41 N O3 Sn'
_chemical_formula_sum            'C37 H41 N O3 Sn'
_chemical_formula_weight         666.40
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 94.796(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.872(3)
_cell_length_b                   17.860(7)
_cell_length_c                   10.311(4)
_cell_measurement_temperature    193(2)
_cell_volume                     1628.1(11)
_diffrn_ambient_temperature      193(2)
_exptl_crystal_density_diffrn    1.359
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_Hall     'P 2yb '
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4020165
Dwight D. Kim; Suk Joong Lee; Peter Beak; Journal of Organic Chemistry 70 (2005) 5376–5386; doi:10.1021/jo047752m

data_4020166
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              5376
_journal_page_last               5386
_journal_paper_doi               10.1021/jo047752m
_journal_volume                  70
_journal_year                    2005
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C15 H20 N4 O2 S'
_chemical_formula_sum            'C15 H20 N4 O2 S'
_chemical_formula_weight         320.41
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 92.230(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.4049(19)
_cell_length_b                   8.413(3)
_cell_length_c                   17.658(6)
_cell_measurement_temperature    193(2)
_cell_volume                     802.3(5)
_diffrn_ambient_temperature      193(2)
_exptl_crystal_density_diffrn    1.326
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_Hall     'P 2yb '
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4020166
Dwight D. Kim; Suk Joong Lee; Peter Beak; Journal of Organic Chemistry 70 (2005) 5376–5386; doi:10.1021/jo047752m

data_4020167
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              5376
_journal_page_last               5386
_journal_paper_doi               10.1021/jo047752m
_journal_volume                  70
_journal_year                    2005
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C25 H27 N O'
_chemical_formula_sum            'C25 H27 N O'
_chemical_formula_weight         357.48
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 97.428(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.870(2)
_cell_length_b                   5.2473(14)
_cell_length_c                   21.735(6)
_cell_measurement_temperature    193(2)
_cell_volume                     1003.1(4)
_diffrn_ambient_temperature      193(2)
_exptl_crystal_density_diffrn    1.184
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_Hall     'P 2yb '
_cod_original_sg_symbol_H-M      'P 21 '
_cod_database_code               4020167
Dwight D. Kim; Suk Joong Lee; Peter Beak; Journal of Organic Chemistry 70 (2005) 5376–5386; doi:10.1021/jo047752m

data_4020168
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              5376
_journal_page_last               5386
_journal_paper_doi               10.1021/jo047752m
_journal_volume                  70
_journal_year                    2005
_chemical_absolute_configuration ad
_chemical_formula_moiety         '2(C25 H30 Br N O4), C4 H8 O2'
_chemical_formula_sum            'C54 H68 Br2 N2 O10'
_chemical_formula_weight         1064.92
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.220(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.4713(18)
_cell_length_b                   27.311(7)
_cell_length_c                   14.938(4)
_cell_measurement_temperature    193(2)
_cell_volume                     2640.0(12)
_diffrn_ambient_temperature      193(2)
_exptl_crystal_density_diffrn    1.340
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_Hall     'P 2yb '
_cod_original_sg_symbol_H-M      'P 21 '
_cod_database_code               4020168