One-dimensional Magnus-type platinum double salts
Christopher H. Hendon; Aron Walsh; Norinobu Akiyama; Yosuke Konno; Takashi Kajiwara; Tasuku Ito; Hiroshi Kitagawa; Ken Sakai; Nature Communications 7 (2016) 11950–; doi:10.1038/ncomms11950

data_1548024
_publ_section_title
;
 One-dimensional Magnus-type platinum double salts
;
_journal_name_full               'Nature Communications'
_journal_page_first              11950
_journal_paper_doi               10.1038/ncomms11950
_journal_volume                  7
_journal_year                    2016
_chemical_formula_sum            'C68 H88 N12 O28 Pt6'
_chemical_formula_weight         2692.04
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 102.477(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.9917(8)
_cell_length_b                   17.8912(6)
_cell_length_c                   20.7881(7)
_cell_measurement_reflns_used    6183
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.05
_cell_measurement_theta_min      1.65
_cell_volume                     8349.2(5)
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'Bruker SMART APEX CCD-detector diffractometer'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0725
_diffrn_reflns_av_sigmaI/netI    0.1147
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            28567
_diffrn_reflns_theta_full        30.05
_diffrn_reflns_theta_max         30.05
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    10.098
_exptl_absorpt_correction_T_max  0.694844
_exptl_absorpt_correction_T_min  0.424991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    2.142
_exptl_crystal_description       plate
_exptl_crystal_F_000             5088
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.005
_refine_diff_density_max         1.136
_refine_diff_density_min         -1.071
_refine_diff_density_rms         0.142
_refine_ls_extinction_coef       'not refined'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.815
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     525
_refine_ls_number_reflns         12169
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.815
_refine_ls_R_factor_all          0.1143
_refine_ls_R_factor_gt           0.0372
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0160P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0552
_refine_ls_wR_factor_ref         0.0673
_reflns_d_resolution_high        0.7097
_reflns_number_gt                5941
_reflns_number_total             12169
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ncomms11950-s4.cif
_cod_data_source_block           dark_blue_plate_compound_5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 

The following automatic conversions were performed:

data name '_atom_site_symetry_multiplicity' was replaced with
'_atom_site_symmetry_multiplicity' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1548024
_shelx_title                     ' ptpivox in C2/c 2000/11/27 10:46:28 014 KENX'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            1166.46
_shelx_f_squared_multiplier      1.000