More efficient spin-orbit coupling: adjusting the ligand field strength to the second metal ion in asymmetric binuclear platinum(ii) configurations.
Hao, Zhaoran; Zhang, Kai; Chen, Kuan; Wang, Pu; Lu, Zhiyun; Zhu, Weiguo; Liu, Yu; Dalton transactions (Cambridge, England : 2003) 49 (2020) 8722–8733; doi:10.1039/d0dt00939c

data_7704606
_publ_section_title
;
 More efficient spin-orbit coupling: adjusting the ligand field strength
 to the second metal ion in asymmetric binuclear platinum(ii)
 configurations.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8722
_journal_page_last               8733
_journal_paper_doi               10.1039/d0dt00939c
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C38 H46 F2 N2 O4 Pt2'
_chemical_formula_sum            'C38 H46 F2 N2 O4 Pt2'
_chemical_formula_weight         1022.95
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-08-30
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-11-13 deposited with the CCDC.	2020-06-04 downloaded from the CCDC.
;
_cell_angle_alpha                81.776(3)
_cell_angle_beta                 78.831(2)
_cell_angle_gamma                89.496(3)
_cell_formula_units_Z            2
_cell_length_a                   10.9163(8)
_cell_length_b                   12.1628(11)
_cell_length_c                   14.3254(11)
_cell_measurement_reflns_used    2836
_cell_measurement_temperature    173
_cell_measurement_theta_max      26.381
_cell_measurement_theta_min      2.392
_cell_volume                     1846.5(3)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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 (Sheldrick, 2015)'
_diffrn_ambient_temperature      173.0
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.974
_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_unetI/netI     0.0793
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7133
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.417
_diffrn_reflns_theta_min         2.392
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.619
_exptl_absorpt_correction_T_max  0.745375
_exptl_absorpt_correction_T_min  0.311700
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.

Final HKLF 4 output contains 22291 reflections, Rint = 0.0815
 (12872 with I > 3sig(I), Rint = 0.0718)
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.840
_exptl_crystal_description       block
_exptl_crystal_F_000             988
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.638
_refine_diff_density_min         -2.927
_refine_diff_density_rms         0.279
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     445
_refine_ls_number_reflns         7133
_refine_ls_number_restraints     430
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0690
_refine_ls_R_factor_gt           0.0549
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+36.3207P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1244
_refine_ls_wR_factor_ref         0.1329
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6121
_reflns_number_total             7133
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt00939c2.cif
_cod_data_source_block           08301_0m_5
_cod_depositor_comments
'Adding full bibliography for 7704606--7704610.cif.'
_cod_database_code               7704606
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.618
_shelx_estimated_absorpt_t_min   0.341
_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(C30) \\sim Ueq, Uanis(C38) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Aromatic/amide H refined with riding coordinates:
 C19(H19), C33(H33), C26(H26), C22(H22), C25(H25), C27(H27), C13(H13),
 C24(H24), C6(H6), C15(H15)
4.b Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C), C3(H3A,H3B,H3C), C31(H31A,H31B,H31C), C30(H30A,H30B,
 H30C), C36(H36A,H36B,H36C), C29(H29A,H29B,H29C), C10(H10A,H10B,H10C), C37(H37A,
 H37B,H37C), C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C11(H11A,H11B,H11C), C9(H9A,H9B,
 H9C)
;
_olex2_submission_special_instructions 'No special instructions were received'