The crystal structure of fac-tricarbonyl(6-bromo-2,2-bipyridine-κ2 N,N)-(nitrato-κO)rhenium(I), C13H7BrN3O6Re
Mkhatshwa, Marcus; Malan, Frederick P.; Makgopa, Katlego; Manicum, Amanda-Lee E.; Zeitschrift für Kristallographie - New Crystal Structures 238 (2023) 667–669; doi:10.1515/ncrs-2023-0141

data_8107525
_publ_section_title
;
 The crystal structure of fac-tricarbonyl(6-bromo-2,2-bipyridine-\k2
 N,N)-(nitrato-\kO)rhenium(I), C13H7BrN3O6Re
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              667
_journal_page_last               669
_journal_paper_doi               10.1515/ncrs-2023-0141
_journal_volume                  238
_journal_year                    2023
_chemical_formula_moiety         C13H7BrN3O6Re
_chemical_formula_sum            'C13 H7 Br N3 O6 Re'
_chemical_formula_weight         567.33
_chemical_melting_point          150
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-04-20 # Formatted by publCIF
;
_cell_angle_alpha                90
_cell_angle_beta                 97.1800(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.26450(10)
_cell_length_b                   10.06070(10)
_cell_length_c                   20.7717(2)
_cell_measurement_reflns_used    32995
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      78.998
_cell_measurement_theta_min      2.144
_cell_volume                     1506.22(3)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0537
_diffrn_reflns_av_unetI/netI     0.0205
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            31772
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.999
_diffrn_reflns_theta_min         4.291
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_standards_number         32995
_exptl_absorpt_coefficient_mu    19.258
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.29763
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.502
_exptl_crystal_description       Cuboid
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.182
_exptl_crystal_size_min          0.163
_exptl_transmission_factor_max   0
_exptl_transmission_factor_min   0
_refine_diff_density_max         1.212
_refine_diff_density_min         -1.770
_refine_diff_density_rms         0.182
_refine_ls_extinction_coef       0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3207
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.129
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0359
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0165P)^2^+19.6465P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0808
_refine_ls_wR_factor_ref         0.0810
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3171
_reflns_number_total             3207
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_j_ncrs-2023-0141_suppl_001.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        1506.21(3)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               8107525
_shelx_res_checksum              76427
_shelx_hkl_checksum              82949
_publcif_info_exptl_table_max_cols 4
_publcif_info_exptl_table_use_headnotes n