Structure of a bromine derivative of isostegane
Clark, G. R.; Acta Crystallographica Section C 49 (1993) 1028–1031; doi:10.1107/S0108270192012654

data_2001745
_publ_section_title
;
 Structure of a bromine derivative of isostegane
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1028
_journal_page_last               1031
_journal_paper_doi               10.1107/S0108270192012654
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C22.5 H24 Br Cl O6'
_chemical_formula_weight         505.80
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_type_scat_source           'SHELX76 (Sheldrick, 1976)'
_cell_angle_alpha                90.0
_cell_angle_beta                 102.120(10)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   9.0280(10)
_cell_length_b                   11.069(2)
_cell_length_c                   23.465(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294.0(10)
_cell_measurement_theta_max      14.75
_cell_measurement_theta_min      13.11
_cell_volume                     2292.6(5)
_diffrn_measurement_device       'Nonius CAD-4'
_diffrn_measurement_method       2\q/\w
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.018
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4359
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        -5
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.05
_exptl_absorpt_correction_T_max  0.9990
_exptl_absorpt_correction_T_min  0.9045
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_density_meas      1.470(10)
_exptl_crystal_density_method    'flotation in aq. KCl/KI'
_exptl_crystal_description       Needle
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.53
_refine_diff_density_min         -0.41
_refine_ls_goodness_of_fit_obs   3.06
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     242
_refine_ls_number_reflns         2048
_refine_ls_R_factor_obs          0.063
_refine_ls_shift/esd_max         -0.117
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 2.2868/(\s^2^F+0.001001F^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.067
_reflns_number_observed          2048
_reflns_number_total             3526
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            hu1024.cif
_cod_data_source_block           hu1024_structure_1_of_1
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2017-10-20

 Correcting the _geom_angle_atom_site_label_* data item values by changing
 them from 'C(3AA)', 'C(40B)', 'O(7A)', 'C1(2S)' and 'C1(1S)' to
 'C(3aA)', 'C(4aB)', 'O(7'B)', 'Cl(2S)' and 'Cl(1S)' respectively.

 Antanas Vaitkus,
 2017-10-20

 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-10-20

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '2.2868/(\s^2^F+0.001001F^2^)'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
2.2868/(\s^2^F+0.001001F^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2292
_cod_original_sg_symbol_Hall     'P 2y1'
_cod_database_code               2001745