Control of hydrogen bond network dimensionality in tetrachloroplatinate salts
Angeloni, Alessandro; Orpen, A. Guy; Chemical Communications  (2001) 343–; doi:10.1039/b009515j

data_7114747
_publ_section_title
;
 Control of hydrogen bond network dimensionality in tetrachloroplatinate
 salts
;
_journal_issue                   4
_journal_name_full               'Chemical Communications'
_journal_page_first              343
_journal_paper_doi               10.1039/b009515j
_journal_year                    2001
_chemical_formula_sum            'C4 H12 Cl4 N2 Pt'
_chemical_formula_weight         425.05
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           64
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2ac 2'
_symmetry_space_group_name_H-M   'C m c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.0729(24)
_cell_length_b                   8.6976(28)
_cell_length_c                   10.1510(25)
_cell_measurement_reflns_used    71
_cell_measurement_temperature    173(2)
_cell_volume                     1065.9(5)
_computing_cell_refinement       'SMART (Siemens, 1995b)'
_computing_data_collection       'SMART (Siemens, 1995b)'
_computing_data_reduction        'SMART (Siemens, 1995b)'
_computing_molecular_graphics    'SHELXTL (Siemens, 1995a)'
_computing_publication_material  'SHELXTL (Siemens, 1995a)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Siemens SMART CCD diffractometer'
_diffrn_measurement_method       '\w rotation with narrow frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_av_sigmaI/netI    0.0232
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            3240
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.37
_exptl_absorpt_coefficient_mu    14.112
_exptl_absorpt_correction_T_max  0.261711
_exptl_absorpt_correction_T_min  0.173285
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
G. M. Sheldrick. SADABS: A program for absorption correction with the
Siemens
SMART system; University of G\"ottingen: Germany, 1996.

;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.649
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.183
_refine_diff_density_min         -0.521
_refine_diff_density_rms         0.132
_refine_ls_extinction_coef       0.00205(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     30
_refine_ls_number_reflns         646
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.0206
_refine_ls_R_factor_gt           0.0160
_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^)+(0.0215P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0384
_refine_ls_wR_factor_ref         0.0389
_reflns_number_gt                533
_reflns_number_total             646
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b009515j.txt
_cod_data_source_block           3faramir
_cod_original_cell_volume        1065.9(4)
_cod_original_sg_symbol_H-M      Cmca
_cod_database_code               7114747