The effect of solvent–crystal interaction on the morphology of a solvate of rifampicin
Xu, Yiming; Chen, Kui; Ju, Xiang; Wu, Bin; Li, Xiaoting; Ji, Lijun; Wu, Yanyang; CrystEngComm 25 (2023) 3662–3673; doi:10.1039/D3CE00300K

data_7246828
_publ_section_title
;
 The effect of solvent--crystal interaction on the morphology of a solvate
 of rifampicin
;
_journal_issue                   25
_journal_name_full               CrystEngComm
_journal_page_first              3662
_journal_page_last               3673
_journal_paper_doi               10.1039/D3CE00300K
_journal_volume                  25
_journal_year                    2023
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C43 H58 N4 O12, 0.5(C4 H10 O) [+ solvent]'
_chemical_formula_sum            'C45 H63 N4 O12.5'
_chemical_formula_weight         859.99
_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_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-03-27 deposited with the CCDC.	2023-05-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.1064(7)
_cell_length_b                   23.6828(12)
_cell_length_c                   17.4985(9)
_cell_measurement_reflns_used    9692
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      68.72
_cell_measurement_theta_min      2.53
_cell_volume                     5845.9(5)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\fand \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            47581
_diffrn_reflns_point_group_measured_fraction_full 0.943
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_theta_full        66.667
_diffrn_reflns_theta_max         66.667
_diffrn_reflns_theta_min         2.525
_exptl_absorpt_coefficient_mu    0.587
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.977
_exptl_crystal_description       block
_exptl_crystal_F_000             1844
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.200
_exptl_transmission_factor_max   0.7531
_exptl_transmission_factor_min   0.6576
_refine_diff_density_max         0.304
_refine_diff_density_min         -0.317
_refine_diff_density_rms         0.053
_refine_ls_abs_structure_details
;
 Flack x determined using 7781 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.13(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1142
_refine_ls_number_reflns         19519
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0462
_refine_ls_shift/su_max          0.063
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0923P)^2^+0.6239P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1324
_refine_ls_wR_factor_ref         0.1363
_reflns_Friedel_coverage         0.864
_reflns_Friedel_fraction_full    0.898
_reflns_Friedel_fraction_max     0.898
_reflns_number_gt                18332
_reflns_number_total             19519
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ce00300k1.cif
_cod_data_source_block           a
_cod_depositor_comments
;
          Adding full bibliography for 7246828.cif.

2024-09-02
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C90 H126 N8 O25'
_cod_original_formula_weight         1719.98
_cod_original_formula_moiety         '2(C43 H58 N4 O12), C4 H10 O [+ solvent]'
_cod_original_formula_units_Z            2
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7246828
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.872
_shelx_estimated_absorpt_t_max   0.892
_shelx_res_checksum              12580
_shelx_hkl_checksum              12839
_shelx_fab_checksum              95878