Stereoelectronic Effects in Cl<sub>2</sub> Elimination from Binuclear Pt(III) Complexes.
Powers, David C.; Hwang, Seung Jun; Anderson, Bryce L.; Yang, Haifeng; Zheng, Shao-Liang; Chen, Yu-Sheng; Cook, Timothy R.; Gabbaï, François P; Nocera, Daniel G.; Inorganic chemistry 55 (2016) 11815–11820; doi:10.1021/acs.inorgchem.6b01887

data_4349071
_publ_section_title
;
 Stereoelectronic Effects in Cl<sub>2</sub> Elimination from Binuclear
 Pt(III) Complexes.
;
_journal_issue                   22
_journal_name_full               'Inorganic chemistry'
_journal_page_first              11815
_journal_page_last               11820
_journal_paper_doi               10.1021/acs.inorgchem.6b01887
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'C18 H22 Br2 F24 N2 O8 P4 Pt2'
_chemical_formula_weight         1524.26
_chemical_name_systematic
; 
 Pt2(tfepma)2br2
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                84.535(2)
_cell_angle_beta                 82.185(2)
_cell_angle_gamma                84.936(2)
_cell_formula_units_Z            1
_cell_length_a                   8.9718(9)
_cell_length_b                   9.6613(9)
_cell_length_c                   11.5920(11)
_cell_measurement_reflns_used    9928
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.55
_cell_measurement_theta_min      2.65
_cell_volume                     988.03(16)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_av_sigmaI/netI    0.0385
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            21539
_diffrn_reflns_theta_full        29.13
_diffrn_reflns_theta_max         29.13
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    9.412
_exptl_absorpt_correction_T_max  0.2547
_exptl_absorpt_correction_T_min  0.2547
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.562
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             710
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.990
_refine_diff_density_min         -2.632
_refine_diff_density_rms         0.238
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         5321
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0342
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0557P)^2^+1.6759P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0908
_refine_ls_wR_factor_ref         0.0965
_reflns_number_gt                4506
_reflns_number_total             5321
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b01887_si_002.cif
_cod_data_source_block           pt2(tfepma)2br2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        988.04(16)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4349071