Intra- and intermolecular interactions in a series of chlorido-tricarbonyl-diazabutadienerhenium(I) complexes: structural and theoretical studies
Kia, Reza; Kalaghchi, Azadeh; Acta Crystallographica Section B 76 (2020) –; doi:10.1107/S2052520620004333

data_2108602
_publ_section_title
;
 Intra- and intermolecular interactions in a series of
 chlorido-tricarbonyl-diazabutadienerhenium(I) complexes: structural and
 theoretical studies
;
_journal_coeditor_code           XK5069
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2052520620004333
_journal_volume                  76
_journal_year                    2020
_chemical_formula_moiety         'C21 H20 Cl N2 O3 Re'
_chemical_formula_sum            'C21 H20 Cl N2 O3 Re'
_chemical_formula_weight         570.04
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 106.337(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_b                   23.440(2)
_cell_length_c                   12.7500(11)
_cell_measurement_reflns_used    10674
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      72.50
_cell_measurement_theta_min      3.2950
_cell_volume                     2091.4(3)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43'
_computing_data_collection       'CrysAlisPro 1.171.38.43'
_computing_data_reduction        'CrysAlisPro 1.171.38.43'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    OLEX2
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.1150
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_unetI/netI     0.0301
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            13920
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.052
_diffrn_reflns_theta_min         3.772
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    12.738
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.38414
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            dark-brown
_exptl_crystal_density_diffrn    1.810
_exptl_crystal_description       block
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.565
_refine_diff_density_min         -0.755
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         4126
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0233
_refine_ls_R_factor_gt           0.0214
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0261P)^2^+0.8555P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0522
_refine_ls_wR_factor_ref         0.0534
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3878
_reflns_number_total             4126
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            xk5069sup1.cif
_cod_data_source_block           complex1
_cod_original_cell_volume        2091.3(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2108602
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.143
_shelx_estimated_absorpt_t_max   0.362
_cod_database_fobs_code 2108602