Tetraammineplatinum(II) dichloride ammonia tetrasolvate
Grassl, Tobias; Korber, Nikolaus; Acta Crystallographica Section E Structure Reports Online 70 (2014) i31–; doi:10.1107/S1600536814012343

data_2239649
_publ_section_title
;
 Tetraammineplatinum(II) dichloride ammonia tetrasolvate
;
_journal_coeditor_code           PK2522
_journal_issue                   7
_journal_name_full
'Acta Crystallographica Section E Structure Reports Online'
_journal_page_first              i31
_journal_paper_doi               10.1107/S1600536814012343
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Pt (N H3)4] Cl2, 4N H3'
_chemical_formula_moiety         'H12 N4 Pt 2+, 2(Cl -), 4(H3 N)'
_chemical_formula_sum            'Cl2 H24 N8 Pt'
_chemical_formula_weight         402.25
_chemical_name_systematic
;
Tetraammineplatinum(II) dichloride ammonia tetrasolvate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_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     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
Olex2 1.2-beta
;
_cell_angle_alpha                90.00
_cell_angle_beta                 100.975(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.6641(2)
_cell_length_b                   10.1601(3)
_cell_length_c                   8.7797(2)
_cell_measurement_reflns_used    9522
_cell_measurement_temperature    123
_cell_measurement_theta_max      30.5475
_cell_measurement_theta_min      3.0931
_cell_volume                     671.15(3)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2012)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2012)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2012)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2012)'
_computing_publication_material  'OLEX2 (Dolomanov <i>et al.</i>, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis <i>et al.</i>, 2014)'
_diffrn_ambient_temperature      123
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Agilent Xcalibur (Ruby, Gemini ultra)'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0217
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            14167
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.10
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    10.825
_exptl_absorpt_correction_T_max  0.462
_exptl_absorpt_correction_T_min  0.162
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
[CrysAlis PRO (Agilent, 2012), using a multi-faceted crystal
model based on expressions derived by Clark & Reid (1995)]
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.991
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             384
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.442
_refine_diff_density_min         -0.290
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         1368
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.0097
_refine_ls_R_factor_gt           0.0087
_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^)+(0.0076P)^2^+0.3355P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0201
_refine_ls_wR_factor_ref         0.0205
_reflns_number_gt                1276
_reflns_number_total             1368
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pk2522sup1.cif
_cod_data_source_block           I
_cod_original_formula_sum        'Cl2 H24 N8 Pt1'
_cod_database_code               2239649
_cod_database_fobs_code          2239649