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_7704608
_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      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                90.1000(10)
_cell_angle_beta                 98.4650(10)
_cell_angle_gamma                106.9290(10)
_cell_formula_units_Z            4
_cell_length_a                   10.4374(3)
_cell_length_b                   13.3848(4)
_cell_length_c                   19.0129(5)
_cell_measurement_reflns_used    9900
_cell_measurement_temperature    173
_cell_measurement_theta_max      26.395
_cell_measurement_theta_min      2.562
_cell_volume                     2510.57(12)
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0330
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            25739
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.476
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.630
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6171
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0625 before and 0.0441 after correction. The Ratio of minimum to maximum transmission is 0.8279. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.708
_exptl_crystal_description       block
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.856
_refine_diff_density_min         -0.803
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     655
_refine_ls_number_reflns         8821
_refine_ls_number_restraints     744
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0270
_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^)+(0.0212P)^2^+4.6647P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0577
_refine_ls_wR_factor_ref         0.0612
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7507
_reflns_number_total             8821
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt00939c2.cif
_cod_data_source_block           08305_0m
_cod_depositor_comments
'Adding full bibliography for 7704606--7704610.cif.'
_cod_database_code               7704608
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.662
_shelx_estimated_absorpt_t_min   0.466
_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. Restrained distances
 C50-C47 \\sim C49-C47 \\sim C48-C47 \\sim C53-C47 \\sim C51-C47 \\sim C54-C47
 with sigma of 0.02
3. 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
4. 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(C49) \\sim Ueq, Uanis(C51) \\sim Ueq, Uanis(C54) \\sim Ueq, Uanis(C53)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C1) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
5. Others
 Fixed Sof: C49(0.6) H49A(0.6) H49B(0.6) H49C(0.6) C53(0.6) H53A(0.6)
 H53B(0.6) H53C(0.6) C51(0.6) H51A(0.6) H51B(0.6) H51C(0.6) C54(0.4) H54A(0.4)
 H54B(0.4) H54C(0.4) C50(0.4) H50A(0.4) H50B(0.4) H50C(0.4) C48(0.4) H48A(0.4)
 H48B(0.4) H48C(0.4)
6.a Aromatic/amide H refined with riding coordinates:
 C37(H37), C35(H35), C13(H13), C10(H10), C11(H11), C8(H8), C18(H18), C38(H38),
 C29(H29), C14(H14), C3(H3), C45(H45), C40(H40), C43(H43), C31(H31), C41(H41),
 C42(H42), C15(H15), C16(H16), C1(H1)
6.b Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C25(H25A,H25B,H25C), C21(H21A,H21B,H21C), C26(H26A,H26B,
 H26C), C58(H58A,H58B,H58C), C27(H27A,H27B,H27C), C23(H23A,H23B,H23C), C56(H56A,
 H56B,H56C), C57(H57A,H57B,H57C), C49(H49A,H49B,H49C), C53(H53A,H53B,H53C),
 C51(H51A,H51B,H51C), C54(H54A,H54B,H54C), C50(H50A,H50B,H50C), C48(H48A,H48B,
 H48C)
;
_olex2_submission_special_instructions 'No special instructions were received'