"Roller-Wheel"-Type Pt-Containing Small Molecules and the Impact of "Rollers" on Material Crystallinity, Electronic Properties, and Solar Cell Performance.
He, Wenhan; Livshits, Maksim Y.; Dickie, Diane A.; Zhang, Zhen; Mejiaortega, Luis E.; Rack, Jeffrey J.; Wu, Qin; Qin, Yang; Journal of the American Chemical Society 139 (2017) 14109–14119; doi:10.1021/jacs.7b05801

data_4131486
_publ_section_title
;
 &quot;Roller-Wheel&quot;-Type Pt-Containing Small Molecules and the
 Impact of &quot;Rollers&quot; on Material Crystallinity, Electronic
 Properties, and Solar Cell Performance.
;
_journal_issue                   40
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14109
_journal_page_last               14119
_journal_paper_doi               10.1021/jacs.7b05801
_journal_volume                  139
_journal_year                    2017
_chemical_formula_sum            'C125 H138 Cl N4 P4 Pt2 S10'
_chemical_formula_weight         2566.50
_chemical_name_common            WH
_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     direct
_cell_angle_alpha                64.226(5)
_cell_angle_beta                 82.203(5)
_cell_angle_gamma                78.775(5)
_cell_formula_units_Z            1
_cell_length_a                   11.6264(18)
_cell_length_b                   16.274(2)
_cell_length_c                   17.868(3)
_cell_measurement_reflns_used    7481
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      25.6624
_cell_measurement_theta_min      2.2515
_cell_volume                     2981.2(8)
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_collection       'Bruker Instrument Service v2014.5.0.0'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'XT, VERSION 2014/4'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1777
_diffrn_reflns_av_unetI/netI     0.1940
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            52272
_diffrn_reflns_theta_full        25.85
_diffrn_reflns_theta_max         25.85
_diffrn_reflns_theta_min         1.44
_diffrn_source                   'fine-focus tube'
_exptl_absorpt_coefficient_mu    2.644
_exptl_absorpt_correction_T_max  0.83
_exptl_absorpt_correction_T_min  0.59
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS V2014/5 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1309
_exptl_crystal_size_max          0.318
_exptl_crystal_size_mid          0.092
_exptl_crystal_size_min          0.074
_refine_diff_density_max         1.510
_refine_diff_density_min         -1.979
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     653
_refine_ls_number_reflns         11378
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      0.980
_refine_ls_R_factor_all          0.1785
_refine_ls_R_factor_gt           0.0660
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0731P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1335
_refine_ls_wR_factor_ref         0.1724
_reflns_number_gt                5537
_reflns_number_total             11378
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b05801_si_001.cif
_cod_data_source_block           yqWH20160707
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' 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_database_code               4131486
_shelx_res_checksum              27534
_shelx_hkl_checksum              49660