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_7704607
_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         'C27 H28 F2 N2 O2 Pt'
_chemical_formula_sum            'C27 H28 F2 N2 O2 Pt'
_chemical_formula_weight         645.60
_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'
_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                90
_cell_angle_beta                 115.0650(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   43.3764(14)
_cell_length_b                   6.9415(2)
_cell_length_c                   18.5322(5)
_cell_measurement_reflns_used    9939
_cell_measurement_temperature    173
_cell_measurement_theta_max      26.414
_cell_measurement_theta_min      2.980
_cell_volume                     5054.5(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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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_R_equivalents  0.0489
_diffrn_reflns_av_unetI/netI     0.0365
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_h_min       -54
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            27337
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.426
_diffrn_reflns_theta_min         2.427
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.593
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.3984
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1091 before and 0.0544 after correction. The Ratio of minimum to maximum transmission is 0.5345. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.697
_exptl_crystal_description       block
_exptl_crystal_F_000             2528
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.665
_refine_diff_density_min         -0.919
_refine_diff_density_rms         0.102
_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     343
_refine_ls_number_reflns         5184
_refine_ls_number_restraints     420
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_gt           0.0239
_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^)+(0.0215P)^2^+5.4207P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0516
_refine_ls_wR_factor_ref         0.0553
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4464
_reflns_number_total             5184
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt00939c2.cif
_cod_data_source_block           08304_0m
_cod_depositor_comments
'Adding full bibliography for 7704606--7704610.cif.'
_cod_database_code               7704607
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.663
_shelx_estimated_absorpt_t_min   0.450
_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. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
Uanis(C27) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C26)
\\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C30) \\sim Ueq: with sigma of 0.005 and
sigma for terminal atoms of 0.01
4. Others
 Fixed Sof: C28(0.75) H28A(0.75) H28B(0.75) H28C(0.75) C26(0.75) H26A(0.75)
 H26B(0.75) H26C(0.75) C30(0.75) H30A(0.75) H30B(0.75) H30C(0.75) C29(0.25)
 H29A(0.25) H29B(0.25) H29C(0.25) C25(0.25) H25A(0.25) H25B(0.25) H25C(0.25)
 C27(0.25) H27A(0.25) H27B(0.25) H27C(0.25)
5.a Aromatic/amide H refined with riding coordinates:
 C11(H11), C8(H8), C3(H3), C18(H18), C16(H16), C6(H6), C1(H1), C13(H13),
 C15(H15), C14(H14)
5.b Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C21(H21A,H21B,H21C), C23(H23A,H23B,H23C), C28(H28A,H28B,
 H28C), C26(H26A,H26B,H26C), C30(H30A,H30B,H30C), C29(H29A,H29B,H29C), C25(H25A,
 H25B,H25C), C27(H27A,H27B,H27C)
;
_olex2_submission_special_instructions 'No special instructions were received'