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_7041921
_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         'C54 H42 As Cl Ni P3, Cl, 5( H Cl3)'
_chemical_formula_sum            'C59 H47 As Cl17 Ni P3'
_chemical_formula_weight         1585.16
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2016-12-20
_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                76.245(4)
_cell_angle_beta                 81.548(4)
_cell_angle_gamma                87.124(4)
_cell_formula_units_Z            2
_cell_length_a                   13.651(5)
_cell_length_b                   15.423(5)
_cell_length_c                   16.459(6)
_cell_measurement_reflns_used    9874
_cell_measurement_temperature    110
_cell_measurement_theta_max      27.42
_cell_measurement_theta_min      2.47
_cell_volume                     3329(2)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      110
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_unetI/netI     0.0398
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            38868
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.515
_diffrn_reflns_theta_min         1.359
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.577
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6200
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/3 (Bruker,2014/3) was used for absorption correction.
wR2(int) was 0.0705 before and 0.0400 after correction.
The Ratio of minimum to maximum transmission is 0.8315.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_description       plate
_exptl_crystal_F_000             1592
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.700
_refine_diff_density_min         -1.720
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     730
_refine_ls_number_reflns         15051
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0638
_refine_ls_R_factor_gt           0.0500
_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^)+(0.0626P)^2^+9.0942P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1279
_refine_ls_wR_factor_ref         0.1378
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12211
_reflns_number_total             15051
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt04817j2.cif
_cod_data_source_block           y
_cod_depositor_comments
;
Adding full bibliography for 7041921--7041925.cif.

2018-01-25
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_weight         792.58
_cod_original_formula_moiety
'0.5(C54 H42 As Cl Ni P3), 0.5(Cl), 2.5(C H Cl3)'
_cod_original_formula_units_Z            4
_cod_original_formula_sum        'C29.50 H23.50 As0.50 Cl8.50 Ni0.50 P1.50'
_cod_database_code               7041921
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Ternary CH refined with riding coordinates:
 C56(H56), C55(H55), C57(H57), C58(H58), C59(H59)
2.b Aromatic/amide H refined with riding coordinates:
 C44(H44), C3(H3), C24(H24), C53(H53), C54(H54), C36(H36), C40(H40), C39(H39),
 C4(H4), C6(H6), C21(H21), C5(H5), C42(H42), C30(H30), C46(H46), C45(H45),
 C10(H10), C23(H23), C26(H26), C15(H15), C50(H50), C33(H33), C16(H16), C48(H48),
  C41(H41), C22(H22), C14(H14), C32(H32), C27(H27), C35(H35), C8(H8), C51(H51),
 C18(H18), C17(H17), C34(H34), C28(H28), C9(H9), C52(H52), C29(H29), C47(H47),
 C12(H12), C11(H11)
;
_shelx_res_checksum              38105
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'