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_1548025
_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            'C34 H50 N7 O20 Pt3'
_chemical_formula_weight         1462.08
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 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                 93.548(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.158(2)
_cell_length_b                   10.943(2)
_cell_length_c                   16.944(3)
_cell_measurement_reflns_used    4374
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      1.68
_cell_volume                     2250.0(7)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'KENX (Sakai, 2004)'
_computing_publication_material
;
SHELXL97, TEXSAN (Molecular Structure Corporation, 2001), 
KENX, and ORTEP (Johnson, 1976)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0386
_diffrn_reflns_av_sigmaI/netI    0.0545
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14637
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    9.387
_exptl_absorpt_correction_T_max  0.6922
_exptl_absorpt_correction_T_min  0.2404
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   '(XPREP in SAINT; Bruker, 2001)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.158
_exptl_crystal_description       needle
_exptl_crystal_F_000             1394
_exptl_crystal_size_max          0.643
_exptl_crystal_size_mid          0.069
_exptl_crystal_size_min          0.039
_refine_diff_density_max         1.588
_refine_diff_density_min         -0.725
_refine_ls_extinction_coef       'not refined'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.873
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         5126
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      0.876
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0249
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0162P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0497
_refine_ls_wR_factor_ref         0.0512
_reflns_d_resolution_high        0.7692
_reflns_number_gt                4115
_reflns_number_total             5126
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ncomms11950-s5.cif
_cod_data_source_block           black_needle_compound_6
_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 
;
_cod_original_sg_symbol_H-M      'P2/c '
_cod_database_code               1548025
_shelx_title
' sakai15 in P2/c 2006/01/24 12:54:55 006 KENX'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            579.93
_shelx_f_squared_multiplier      1.000