Cyclometallated platinum(II) complexes of benzylidene-2,6-di-isopropylphenylamine containing bidentate phosphines: synthesis, structural properties and reactivity studies.
Zheng, Feng; Hutton, Alan T.; van Sittert, Cornelia G. C. E.; Gerber, Wilhelmus J.; Mapolie, Selwyn F.; Dalton transactions (Cambridge, England : 2003) 44 (2015) 1969–1981; doi:10.1039/c4dt02375g

data_7702013
_publ_section_title
;
 Cyclometallated platinum(II) complexes of
 benzylidene-2,6-di-isopropylphenylamine containing bidentate phosphines:
 synthesis, structural properties and reactivity studies.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1969
_journal_page_last               1981
_journal_paper_doi               10.1039/c4dt02375g
_journal_volume                  44
_journal_year                    2015
_chemical_compound_source        synthesis
_chemical_formula_moiety         'C53 H50 Cl Fe N P2 Pt'
_chemical_formula_sum            'C53 H50 Cl Fe N P2 Pt'
_chemical_formula_weight         1049.27
_chemical_melting_point          207
_chemical_name_common            3a
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.533(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.827(2)
_cell_length_b                   21.120(4)
_cell_length_c                   18.536(4)
_cell_measurement_reflns_used    3271
_cell_measurement_temperature    105(2)
_cell_measurement_theta_max      22.46
_cell_measurement_theta_min      2.24
_cell_volume                     4501.5(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics
'X-Seed (Barbour, 2001; Atwood & Barbour, 2003)'
_computing_publication_material
'X-Seed (Barbour, 2001; Atwood & Barbour, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_pressure         101.3
_diffrn_ambient_temperature      105(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.953
_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  0.0754
_diffrn_reflns_av_sigmaI/netI    0.1013
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            29083
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.41
_diffrn_reflns_theta_min         1.49
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'Buker SMART Apex'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.594
_exptl_absorpt_correction_T_max  0.8132
_exptl_absorpt_correction_T_min  0.5393
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'symmetry-related measurements'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             2104
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.239
_refine_diff_density_min         -1.556
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     552
_refine_ls_number_reflns         10803
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      0.966
_refine_ls_R_factor_all          0.0933
_refine_ls_R_factor_gt           0.0477
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0320P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0850
_refine_ls_wR_factor_ref         0.1005
_reflns_number_gt                6699
_reflns_number_total             10803
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt02375g2.cif
_cod_data_source_block           3a
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '_iucr_refine_instruction_details' was replaced with
'_iucr_refine_instructions_details' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_cell_volume        4501.6(15)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7702013