A closed-shell monomeric rhenium(1-) anion provided by m-terphenyl isocyanide ligation.
Salsi, Federico; Neville, Michael; Drance, Myles; Hagenbach, Adelheid; Chan, Chinglin; Figueroa, Joshua S.; Abram, Ulrich; Chemical communications (Cambridge, England) 56 (2020) 7009–7012; doi:10.1039/d0cc03043k

data_7126556
_publ_section_title
;
 A closed-shell monomeric rhenium(1-) anion provided by m-terphenyl
 isocyanide ligation.
;
_journal_issue                   51
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              7009
_journal_page_last               7012
_journal_paper_doi               10.1039/d0cc03043k
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C65 H74 Br N2 O3 Re'
_chemical_formula_sum            'C65 H74 Br N2 O3 Re'
_chemical_formula_weight         1197.37
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   fmap
_audit_creation_date             2020-03-22
_audit_creation_method
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-03-22 deposited with the CCDC.	2020-05-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.410(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.0967(19)
_cell_length_b                   24.0107(19)
_cell_length_c                   21.223(3)
_cell_measurement_reflns_used    9299
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.10
_cell_measurement_theta_min      2.68
_cell_volume                     11651(2)
_computing_cell_refinement       SAINT
_computing_data_collection       APEX
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_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  0.0438
_diffrn_reflns_av_unetI/netI     0.0178
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            148297
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.119
_diffrn_reflns_theta_min         2.113
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.817
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6575
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.0659 before and 0.0497 after correction.
The Ratio of minimum to maximum transmission is 0.8820.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_description       plate
_exptl_crystal_F_000             4896
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.936
_refine_diff_density_min         -1.156
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     703
_refine_ls_number_reflns         12809
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.148
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0268
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+47.9648P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0520
_refine_ls_wR_factor_ref         0.0566
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10384
_reflns_number_total             12809
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc03043k2.cif
_cod_data_source_block           uarecobrdipp
_cod_depositor_comments
'Adding full bibliography for 7126554--7126556.cif.'
_cod_original_cell_volume        11650.9(19)
_cod_database_code               7126556
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(Br2) = Uanis(Br2A)
Uanis(C20A) = Uanis(C20)
3. Others
 Fixed Sof: Br2A(0.25) Br1A(0.25) Br1(0.25) Br2(0.25) O10(0.75) O20(0.75)
 O10A(0.75) O20A(0.75) C10A(0.75) C20A(0.75) C20(0.75) C10(0.75)
4.a Ternary CH refined with riding coordinates:
 C34(H34), C64(H64), C55(H55), C17(H17), C67(H67), C52(H52), C37(H37), C21(H21)
4.b Aromatic/amide H refined with riding coordinates:
 C26(H26), C44(H44), C6(H6), C32(H32), C30(H30), C50(H50), C42(H42), C27(H27),
 C43(H43), C48(H48), C31(H31), C7(H7), C60(H60), C62(H62), C49(H49), C13(H13),
 C14(H14), C15(H15), C61(H61)
4.c Idealised Me refined as rotating group:
 C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C39(H39A,H39B,H39C), C38(H38A,H38B,
 H38C), C23(H23A,H23B,H23C), C57(H57A,H57B,H57C), C66(H66A,H66B,H66C), C56(H56A,
 H56B,H56C), C22(H22A,H22B,H22C), C19(H19A,H19B,H19C), C69(H69A,H69B,H69C),
 C53(H53A,H53B,H53C), C68(H68A,H68B,H68C), C65(H65A,H65B,H65C), C18(H18A,H18B,
 H18C), C54(H54A,H54B,H54C)
;
_shelx_res_checksum              91302
_shelx_hkl_checksum              60832
_olex2_submission_special_instructions 'No special instructions were received'