The crystal structure of (bromido, chlorido)-tricarbonyl-(5,5′-dimethyl-2,2′-bipyridine)-rhenium(I), C15H12Br0.2Cl0.8N2O3Re1
Moherane, Lehlohonolo; Makhatshwa, Marcus; Malan, Frederick P.; Visser, Hendrik G.; Manicum, Amanda-Lee E.; Zeitschrift für Kristallographie - New Crystal Structures 238 (2023) 969–971; doi:10.1515/ncrs-2023-0303

data_8107614
_publ_section_title
;
 The crystal structure of (bromido,
 chlorido)-tricarbonyl-(5,5&#x2032;-dimethyl-2,2&#x2032;-bipyridine)-rhenium(I),
 C15H12Br0.2Cl0.8N2O3Re1
;
_journal_issue                   5
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              969
_journal_page_last               971
_journal_paper_doi               10.1515/ncrs-2023-0303
_journal_volume                  238
_journal_year                    2023
_chemical_formula_moiety         'C15 H12 Br0.18 Cl0.82 N2 O3 Re'
_chemical_formula_sum            'C15 H12 Br0.18 Cl0.82 N2 O3 Re'
_chemical_formula_weight         498.10
_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
_cell_angle_alpha                90
_cell_angle_beta                 106.592(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.6713(4)
_cell_length_b                   11.4724(3)
_cell_length_c                   9.6206(3)
_cell_measurement_reflns_used    14423
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.9560
_cell_measurement_theta_min      2.7950
_cell_volume                     1551.87(8)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0775
_diffrn_reflns_av_unetI/netI     0.0394
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            23005
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.367
_diffrn_reflns_theta_min         2.834
_exptl_absorpt_coefficient_mu    8.457
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.42723
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.89a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.132
_exptl_crystal_description       block
_exptl_crystal_F_000             941
_exptl_crystal_size_max          0.216
_exptl_crystal_size_mid          0.167
_exptl_crystal_size_min          0.068
_refine_diff_density_max         2.824
_refine_diff_density_min         -1.045
_refine_diff_density_rms         0.188
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.237
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         3168
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.237
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0452
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0238P)^2^+17.8866P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1092
_refine_ls_wR_factor_ref         0.1110
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2897
_reflns_number_total             3168
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_j_ncrs-2023-0303_suppl_001.cif
_cod_data_source_block           am178_lt_auto
_cod_database_code               8107614
_olex2_refinement_description
;
1. Shared sites
{Br1, Cl1}
2. Others
 Fixed Uiso: H21(0.039) H24(0.041) H11(0.044) H14(0.046) H26A(0.07) H26B(0.07)
 H26C(0.07) H23(0.045) H13(0.053) H16A(0.082) H16B(0.082) H16C(0.082)
 Fixed X: H21(0.898313) H24(0.696326) H11(0.652842) H14(0.616263)
 H26A(0.986241) H26B(0.899333) H26C(0.920093) H23(0.791943) H13(0.526251)
 H16A(0.505978) H16B(0.471405) H16C(0.568669)
 Fixed Y: H21(0.355021) H24(0.191307) H11(0.701428) H14(0.313091)
 H26A(0.131901) H26B(0.047064) H26C(0.158389) H23(0.069321) H13(0.456159)
 H16A(0.747948) H16B(0.65621) H16C(0.726326)
 Fixed Z: H21(1.003397) H24(0.591452) H11(0.568228) H14(0.433163)
 H26A(1.01635) H26B(1.014601) H26C(1.119175) H23(0.767979) H13(0.276604)
 H16A(0.365444) H16B(0.235714) H16C(0.256323)
;
_shelx_res_checksum              2698
_shelx_hkl_checksum              44193
_olex2_submission_special_instructions 'No special instructions were received'