Mono- and dimeric complexes of an asymmetric heterotopic P,CNHC,pyr ligand.
Bouché, Mathilde; Mordan, Michael; Kariuki, Benson M.; Coles, Simon J.; Christensen, Jeppe; Newman, Paul D.; Dalton transactions (Cambridge, England : 2003) 45 (2016) 13347–13360; doi:10.1039/c6dt02476a

data_7040060
_publ_section_title
;
 Mono- and dimeric complexes of an asymmetric heterotopic P,CNHC,pyr
 ligand.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13347
_journal_page_last               13360
_journal_paper_doi               10.1039/c6dt02476a
_journal_volume                  45
_journal_year                    2016
_chemical_absolute_configuration ad
_chemical_formula_sum            'C43 H53 Cl F6 N3 O2 P2 Pt'
_chemical_formula_weight         1050.36
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           79
_space_group_name_Hall           'I 4'
_space_group_name_H-M_alt        'I 4'
_symmetry_space_group_name_Hall  'I 4'
_symmetry_space_group_name_H-M   'I 4'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2016-07-13 deposited with the CCDC.
2016-07-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.4948(3)
_cell_length_b                   21.4948(3)
_cell_length_c                   19.2489(5)
_cell_measurement_reflns_used    10692
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.2520
_cell_measurement_theta_min      4.0010
_cell_volume                     8893.5(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.882
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_unetI/netI     0.0441
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.882
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            24546
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.835
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.807
_diffrn_reflns_theta_min         3.578
_exptl_absorpt_coefficient_mu    3.352
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.999
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35g (release 09-12-2014 CrysAlis171 .NET)
(compiled Dec  9 2014,15:38:47)
Numerical absorption correction based on gaussian integration over
            a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_description       plate
_exptl_crystal_F_000             4216
_exptl_crystal_size_max          0.357
_exptl_crystal_size_mid          0.218
_exptl_crystal_size_min          0.127
_refine_diff_density_max         0.855
_refine_diff_density_min         -1.178
_refine_diff_density_rms         0.083
_refine_ls_abs_structure_details
;
 Flack x determined using 3556 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.013(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     534
_refine_ls_number_reflns         10665
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0303
_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^)+(0.0219P)^2^+3.5755P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0561
_refine_ls_wR_factor_ref         0.0634
_reflns_Friedel_coverage         0.841
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.785
_reflns_number_gt                8565
_reflns_number_total             10665
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt02476a2.cif
_cod_data_source_block           cmpd12
_cod_depositor_comments
'Adding full bibliography for 7040057--7040062.cif.'
_cod_database_code               7040060
_shelx_estimated_absorpt_t_min   0.381
_shelx_estimated_absorpt_t_max   0.676
_shelxl_version_number           2013-4
_shelx_res_checksum              65764
_shelx_hkl_checksum              9308