Rhenium(i) sapphyrins: remarkable difference between the C<sub>6</sub>F<sub>5</sub> and CF<sub>3</sub>-substituted derivatives.
Yadav, Pinky; Fridman, Natalia; Mizrahi, Amir; Gross, Zeev; Chemical communications (Cambridge, England) 56 (2020) 980–983; doi:10.1039/c9cc08877f

data_7125655
_publ_section_title
;
 Rhenium(i) sapphyrins: remarkable difference between the
 C<sub>6</sub>F<sub>5</sub> and CF<sub>3</sub>-substituted derivatives.
;
_journal_issue                   6
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              980
_journal_page_last               983
_journal_paper_doi               10.1039/c9cc08877f
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         '4(C51 H13 F20 N5 O4 Re), 3(C H2 Cl2)'
_chemical_formula_sum            'C207 H58 Cl6 F80 N20 O16 Re4'
_chemical_formula_weight         5558.23
_chemical_name_common            'Gross191b (Pinky)'
_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   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-08-25 deposited with the CCDC.	2019-12-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.963(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   19.630(2)
_cell_length_b                   15.653(2)
_cell_length_c                   32.561(4)
_cell_measurement_reflns_used    17806
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.213
_cell_measurement_theta_min      1.251
_cell_volume                     9999(2)
_computing_cell_refinement       'APEX2 v2010.7-0 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service v2010.7.0.0'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 95
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'APEX2 (Bruker AXS)'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1119
_diffrn_reflns_av_unetI/netI     0.2027
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            85262
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.213
_diffrn_reflns_theta_max         25.213
_diffrn_reflns_theta_min         1.251
_exptl_absorpt_coefficient_mu    2.639
_exptl_absorpt_correction_T_max  0.835
_exptl_absorpt_correction_T_min  0.721
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.846
_exptl_crystal_description       plate
_exptl_crystal_F_000             5380
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.060
_refine_diff_density_max         2.691
_refine_diff_density_min         -1.140
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.925
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1341
_refine_ls_number_reflns         17806
_refine_ls_number_restraints     506
_refine_ls_restrained_S_all      0.920
_refine_ls_R_factor_all          0.2072
_refine_ls_R_factor_gt           0.0774
_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^)+(0.0680P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1478
_refine_ls_wR_factor_ref         0.1836
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14878
_reflns_number_total             17806
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc08877f2.cif
_cod_data_source_block           Gross191b
_cod_depositor_comments
'Adding full bibliography for 7125655--7125656.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7125655
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.742
_shelx_estimated_absorpt_t_max   0.858
_shelx_res_checksum              82839