Hydrogen bonded networks in N‒alkyl substituted thiourea platinum (II) oxocarbodianion and carboxylate salts
Fisher, Matthew G.; Gale, Philip A.; Light, Mark E.; Quesada, Roberto; CrystEngComm 10 (2008) 1180–; doi:10.1039/b803260b

data_7202052
_publ_section_title
;
 Hydrogen bonded networks in N--alkyl substituted thiourea platinum
 (II) oxocarbodianion and carboxylate salts
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              1180
_journal_paper_doi               10.1039/b803260b
_journal_volume                  10
_journal_year                    2008
_chemical_compound_source        'Roberto Quesada'
_chemical_formula_sum            'C18 H32 N8 O6 Pt S4'
_chemical_formula_weight         779.85
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_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                90.064(5)
_cell_angle_beta                 112.979(5)
_cell_angle_gamma                104.680(5)
_cell_formula_units_Z            1
_cell_length_a                   8.674(5)
_cell_length_b                   9.390(5)
_cell_length_c                   9.551(5)
_cell_measurement_reflns_used    5432
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.42
_cell_volume                     688.4(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.819
_diffrn_measured_fraction_theta_max 0.819
_diffrn_measurement_device_type  'Bruker-Nonius CCD camera on \k-goniostat'
_diffrn_measurement_method       '\f & \w scans to fill the asymmetric unit'
_diffrn_radiation_monochromator  '10cm confocal mirrors'
_diffrn_radiation_source         'Bruker Nonius FR591 Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0706
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5430
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.42
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.448
_exptl_absorpt_correction_T_max  0.9475
_exptl_absorpt_correction_T_min  0.4187
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
TWINABS V1.0 (Sheldrick, G.M., 2005)
;
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.881
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             386
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         2.856
_refine_diff_density_min         -3.051
_refine_diff_density_rms         0.346
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         5432
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0741
_refine_ls_R_factor_gt           0.0659
_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^)+(0.0847P)^2^+10.2338P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1563
_refine_ls_wR_factor_ref         0.1634
_reflns_number_gt                5124
_reflns_number_total             5432
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b803260b.txt
_cod_data_source_block           2005sot1156
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        688.4(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7202052