The crystal structure of fac-tricarbonyl (N′-benzoyl-N,N-diphenylcarbamimidothioato-κ2 S,O)-(pyrazole-κN)rhenium(I) — methanol (1/1) C26H23O4N4SRe
Komane, Wesley K.; Mokolokolo, Pennie; Vatsha, Banele; Manicum, Amanda-Lee E.; Zeitschrift für Kristallographie - New Crystal Structures 236 (2021) 767–769; doi:10.1515/ncrs-2021-0046

data_8104705
_publ_section_title
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 The crystal structure of fac-tricarbonyl
 (N&#x2032;-benzoyl-N,N-diphenylcarbamimidothioato-\k2
 S,O)-(pyrazole-\kN)rhenium(I) --- methanol (1/1) C26H23O4N4SRe
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_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              767
_journal_page_last               769
_journal_paper_doi               10.1515/ncrs-2021-0046
_journal_volume                  236
_journal_year                    2021
_chemical_formula_moiety         'C26 H19 N4 O4 Re S, C H4 O'
_chemical_formula_sum            'C27 H23 N4 O5 Re S'
_chemical_formula_weight         701.75
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                111.098(7)
_cell_angle_beta                 94.467(7)
_cell_angle_gamma                98.295(7)
_cell_formula_units_Z            2
_cell_length_a                   9.919(2)
_cell_length_b                   11.752(3)
_cell_length_c                   12.717(3)
_cell_measurement_reflns_used    9921
_cell_measurement_temperature    102(2)
_cell_measurement_theta_max      28.39
_cell_measurement_theta_min      2.55
_cell_volume                     1355.0(6)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      102(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0666
_diffrn_reflns_av_unetI/netI     0.0520
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            28629
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.416
_diffrn_reflns_theta_min         2.525
_exptl_absorpt_coefficient_mu    4.605
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5538
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
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SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1280 before and 0.0937 after correction.
The Ratio of minimum to maximum transmission is 0.7427.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.720
_exptl_crystal_description       Cuboid
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.323
_exptl_crystal_size_mid          0.166
_exptl_crystal_size_min          0.060
_refine_diff_density_max         1.367
_refine_diff_density_min         -1.215
_refine_diff_density_rms         0.158
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         6727
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0342
_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^)+(0.0282P)^2^+2.8708P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0825
_refine_ls_wR_factor_ref         0.0843
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6176
_reflns_number_total             6727
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_j_ncrs-2021-0046_suppl.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        1354.9(5)
_cod_database_code               8104705
_shelx_estimated_absorpt_t_min   0.318
_shelx_estimated_absorpt_t_max   0.770