On the coordination non-innocence of antimony in nickel(ii) complexes of the tetradentate (o-(Ph2P)C6H4)3Sb ligand.
Jones, J. Stuart; Wade, Casey R.; Yang, Mengxi; Gabbaï, François P; Dalton transactions (Cambridge, England : 2003) 46 (2017) 5598–5604; doi:10.1039/c6dt04817j

data_7041924
_publ_section_title
;
 On the coordination non-innocence of antimony in nickel(ii) complexes of
 the tetradentate (o-(Ph2P)C6H4)3Sb ligand.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5598
_journal_page_last               5604
_journal_paper_doi               10.1039/c6dt04817j
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety
'2(C54 H42 Cl Ni P3 Sb), 3(C H2 Cl2), 2(C24 H20 B)'
_chemical_formula_sum            'C159 H130 B2 Cl8 Ni2 P6 Sb2'
_chemical_formula_weight         2892.58
_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'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2017-01-30
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2017-01-31 deposited with the CCDC.
2017-02-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 129.231(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   49.945(4)
_cell_length_b                   9.6700(9)
_cell_length_c                   34.967(3)
_cell_measurement_reflns_used    8661
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.45
_cell_measurement_theta_min      2.19
_cell_volume                     13081(2)
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       'APEX2  (Bruker, 2008)'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      173.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0744
_diffrn_reflns_av_unetI/netI     0.0539
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       60
_diffrn_reflns_limit_h_min       -60
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            62666
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_min         1.640
_exptl_absorpt_coefficient_mu    0.984
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6222
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0619 before and 0.0528 after correction.
The Ratio of minimum to maximum transmission is 0.8344.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_description       block
_exptl_crystal_F_000             5912
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.688
_refine_diff_density_min         -1.890
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.158
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     808
_refine_ls_number_reflns         12176
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.158
_refine_ls_R_factor_all          0.0848
_refine_ls_R_factor_gt           0.0620
_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^)+(0.0147P)^2^+200.2121P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1266
_refine_ls_wR_factor_ref         0.1353
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9413
_reflns_number_total             12176
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt04817j2.cif
_cod_data_source_block           platon
_cod_depositor_comments
'Adding full bibliography for 7041921--7041925.cif.'
_cod_database_code               7041924
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C80-Cl4
 1.78 with sigma of 0.02
 C80-Cl5
 1.78 with sigma of 0.02
 Cl4-Cl5
 2.9 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(C80) = Uanis(Cl4) = Uanis(Cl5)
4. Others
 Fixed Sof: C80(0.5) H80A(0.5) H80B(0.5) Cl4(0.5) Cl5(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C79(H79A,H79B), C80(H80A,H80B)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12),
 C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C21(H21), C22(H22), C23(H23),
  C24(H24), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C32(H32),
 C33(H33), C34(H34), C35(H35), C36(H36), C39(H39), C40(H40), C41(H41), C42(H42),
  C44(H44), C45(H45), C46(H46), C47(H47), C48(H48), C50(H50), C51(H51),
 C52(H52), C53(H53), C54(H54), C56(H56), C57(H57), C58(H58), C59(H59), C60(H60),
  C62(H62), C63(H63), C64(H64), C65(H65), C66(H66), C68(H68), C69(H69),
 C70(H70), C71(H71), C72(H72), C74(H74), C75(H75), C76(H76), C77(H77), C78(H78)
;
_shelx_res_checksum              28720
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'