Isotropic rotation in amphidynamic crystals of stacked carbazole-based rotors featuring halogen-bonded stators.
Colin-Molina, Abraham; Pérez-Estrada, Salvador; Roa, Arian E.; Villagrana-Garcia, Alvin; Hernández-Ortega, Simón; Rodríguez, Mario; Brown, Stuart E.; Rodríguez-Molina, Braulio; Chemical communications (Cambridge, England) 52 (2016) 12833–12836; doi:10.1039/c6cc07379d

data_7125187
_publ_section_title
;
 Isotropic rotation in amphidynamic crystals of stacked carbazole-based
 rotors featuring halogen-bonded stators.
;
_journal_issue                   87
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              12833
_journal_page_last               12836
_journal_paper_doi               10.1039/c6cc07379d
_journal_volume                  52
_journal_year                    2016
_chemical_formula_moiety         'C30 H16 Br4 N2'
_chemical_formula_sum            'C30 H16 Br4 N2'
_chemical_formula_weight         724.09
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2016-04-29 deposited with the CCDC.
2016-09-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.200(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_b                   3.9568(2)
_cell_length_c                   22.0852(14)
_cell_measurement_reflns_used    4709
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.55
_cell_measurement_theta_min      2.58
_cell_volume                     2470.6(2)
_computing_cell_refinement       'APEX2 V2014 (Bruker, 2012)'
_computing_data_collection       'APEX2 V2014 (Bruker, 2012)'
_computing_data_reduction        'SAINT V 827A (Bruker, 2012)'
_computing_molecular_graphics    'SHELXL-2013 (Sheldrick, 2013)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 0.83
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       29
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_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            8974
_diffrn_reflns_point_group_measured_fraction_full 0.998
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.673
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_exptl_absorpt_coefficient_mu    6.540
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6582
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'sadabs, Sheldrick, G. M. (1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.947
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1400
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.560
_refine_diff_density_min         -0.537
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         2308
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.0792
_refine_ls_R_factor_gt           0.0415
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; 
 w=1/[\s^2^(Fo^2^)+(0.0369P)^2^] 
 where P=(Fo^2^+2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0774
_refine_ls_wR_factor_ref         0.0887
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1564
_reflns_number_total             2308
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6cc07379d2.cif
_cod_data_source_block           256rmb15
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7125187
_shelx_estimated_absorpt_t_min   0.355
_shelx_estimated_absorpt_t_max   0.780
_shelxl_version_number           2013-2
_shelx_res_checksum              46917
_shelx_hkl_checksum              49342