Synthesis and bonding analysis of pentagonal bipyramidal rhenium carboxamide oxo complexes.
McMillion, Noah D.; Bruch, Quinton J.; Chen, Chun-Hsing; Hasanayn, Faraj; Miller, Alexander J. M.; Dalton transactions (Cambridge, England : 2003)  (2023) –; doi:10.1039/d3dt02617e

data_7714182
_publ_section_title
;
 Synthesis and bonding analysis of pentagonal bipyramidal rhenium
 carboxamide oxo complexes.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d3dt02617e
_journal_year                    2023
_chemical_formula_moiety         'C40 H47 Cl2 N7 Na1 O8 Re1'
_chemical_formula_sum            'C40 H47 Cl2 N7 Na O8 Re'
_chemical_formula_weight         1033.95
_chemical_melting_point          ?
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_creation_date             2022-10-25
_audit_creation_method           'CRYSTALS_ver_*****_build_0e3dcff '
_audit_update_record
;
2022-11-19 deposited with the CCDC.	2023-10-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.793(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.821(2)
_cell_length_b                   15.764(4)
_cell_length_c                   27.909(6)
_cell_measurement_reflns_used    7221
_cell_measurement_temperature    150
_cell_measurement_theta_max      66.10
_cell_measurement_theta_min      3.18
_cell_volume                     4318.7(17)
_computing_cell_refinement       'Apex4 (Bruker AXS, 2021)'
_computing_data_collection       'Apex4 (Bruker AXS, 2021)'
_computing_data_reduction        'Apex4 (Bruker AXS, 2021)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.915
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.066
_diffrn_reflns_av_unetI/netI     0.113
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            17769
_diffrn_reflns_theta_full        25.801
_diffrn_reflns_theta_max         71.670
_diffrn_reflns_theta_min         3.168
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.233
_exptl_absorpt_correction_T_max  0.49
_exptl_absorpt_correction_T_min  0.49
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2080
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         4.79
_refine_diff_density_min         -3.39
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9960
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     555
_refine_ls_number_reflns         7682
_refine_ls_number_restraints     254
_refine_ls_R_factor_all          0.0886
_refine_ls_R_factor_gt           0.0733
_refine_ls_shift/su_max          0.0399875
_refine_ls_shift/su_mean         0.0020890
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.10P)^2^ +41.47P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1853
_refine_ls_wR_factor_gt          0.1752
_refine_ls_wR_factor_ref         0.1853
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              18
_reflns_limit_k_min              0
_reflns_limit_l_max              32
_reflns_limit_l_min              0
_reflns_number_gt                6068
_reflns_number_total             7716
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   1.43
_oxford_diffrn_Wilson_scale      288.90
_oxford_refine_ls_scale          0.051128(13)
_oxford_structure_analysis_title '21064_0m_a.res in P2(1)/c'
_cod_data_source_file            d3dt02617e2.cif
_cod_data_source_block           21064
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value 'not measured' was changed
to '?' -- the value is undefined or not given.

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_original_cell_volume        4318.6(17)
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_original_formula_sum        'C40 H47 Cl2 N7 Na1 O8 Re1'
_cod_database_code               7714182
_oxford_refine_reflns_threshold_expression I>-3.0\s(I)
_refine_ls_r_factor_ref          0.0886
_reflns_number_all               7682