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_1548023
_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 H47 N6 O15.5 Pt3'
_chemical_formula_weight         1373.05
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 101.1850(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.7199(6)
_cell_length_b                   9.6901(3)
_cell_length_c                   23.7454(8)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      30.07
_cell_measurement_theta_min      2.22
_cell_volume                     4225.5(2)
_diffrn_ambient_temperature      200(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  0.0447
_diffrn_reflns_av_sigmaI/netI    0.0610
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            29259
_diffrn_reflns_theta_full        30.07
_diffrn_reflns_theta_max         30.07
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    9.981
_exptl_absorpt_correction_T_max  0.69484
_exptl_absorpt_correction_T_min  0.40331
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.158
_exptl_crystal_description       plate
_exptl_crystal_F_000             2604
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.368
_refine_diff_density_min         -0.854
_refine_diff_density_rms         0.140
_refine_ls_extinction_coef       not_refined
_refine_ls_extinction_expression not_defined
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.911
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     599
_refine_ls_number_reflns         12295
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.911
_refine_ls_R_factor_all          0.0700
_refine_ls_R_factor_gt           0.0331
_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^)+(0.0235P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0607
_refine_ls_wR_factor_ref         0.0678
_reflns_d_resolution_high        0.7091
_reflns_number_gt                7733
_reflns_number_total             12295
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ncomms11950-s3.cif
_cod_data_source_block           pvorang_rev2k
_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      'P 21/n  '
_cod_database_code               1548023
_shelx_title
' Ptorang in P2(1)/n  2016/01/22 13:14:24 028 KENX'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            937.40
_shelx_f_squared_multiplier      1.000