Aza-metallacycles with a heptavalent Re (d<sup>0</sup>) center.
Wang, Qianhang; Wang, Yarong; Zhao, Yue; Li, Yang; Jiang, Wenfeng; Bai, Wei; Dalton transactions (Cambridge, England : 2003) 53 (2024) 12872–12875; doi:10.1039/d4dt02082k

data_7716703
_publ_section_title
;
 Aza-metallacycles with a heptavalent Re (d<sup>0</sup>) center.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12872
_journal_page_last               12875
_journal_paper_doi               10.1039/d4dt02082k
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C26 H21 N O3 P Re'
_chemical_formula_sum            'C26 H21 N O3 P Re'
_chemical_formula_weight         612.61
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-10-23
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2024-04-16 deposited with the CCDC.	2024-07-22 downloaded from the CCDC.
;
_cell_angle_alpha                105.445(2)
_cell_angle_beta                 95.230(2)
_cell_angle_gamma                103.571(2)
_cell_formula_units_Z            2
_cell_length_a                   9.3616(11)
_cell_length_b                   10.5556(12)
_cell_length_c                   12.6536(15)
_cell_measurement_reflns_used    6061
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      27.43
_cell_measurement_theta_min      2.60
_cell_volume                     1155.7(2)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_av_unetI/netI     0.0389
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7635
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.433
_diffrn_reflns_theta_min         1.693
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    5.354
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4532
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/3 (Bruker,2014/3) was used for absorption correction.
wR2(int) was 0.1146 before and 0.0351 after correction.
The Ratio of minimum to maximum transmission is 0.6078.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            'metallic greenish green'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.760
_exptl_crystal_description       block
_exptl_crystal_F_000             596
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.084
_refine_diff_density_min         -1.004
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         5125
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0245
_refine_ls_R_factor_gt           0.0222
_refine_ls_shift/su_max          0.005
_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^+0.4273P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0579
_refine_ls_wR_factor_ref         0.0593
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4799
_reflns_number_total             5125
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt02082k3.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7716703--7716704.cif.'
_cod_database_code               7716703
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.674
_shelx_estimated_absorpt_t_min   0.566
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N1(H1), C1(H1A), C20(H20), C8(H8), C23(H23), C14(H14), C26(H26), C5(H5),
 C7(H7), C10(H10), C22(H22), C16(H16), C24(H24), C19(H19), C12(H12), C6(H6),
 C13(H13), C18(H18), C11(H11), C17(H17), C25(H25)
;
_shelx_res_checksum              72649
_shelx_hkl_checksum              45768
_olex2_submission_special_instructions 'No special instructions were received'