Bis(phenylammonium) tetrachloridozincate(II) monohydrate
Guo, Ning; Yi, Jianglong; Chen, Yuan; Liao, Shijun; Fu, Zhiyong; Acta Crystallographica Section E 63 (2007) m2571–m2571; doi:10.1107/S1600536807044674

data_2215482
_publ_section_title
;
 Bis(phenylammonium) tetrachloridozincate(II) monohydrate
;
_journal_coeditor_code           GG2040
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2571
_journal_page_last               m2571
_journal_paper_doi               10.1107/S1600536807044674
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '(C6 H8 N) [Zn Cl4], H2 O'
_chemical_formula_moiety         '2C6 H8 N +, Cl4 Zn 2-, H2 O'
_chemical_formula_sum            'C12 H18 Cl4 N2 O Zn'
_chemical_formula_weight         413.45
_chemical_name_common            'Phenylammonium tetrachlorozincate(II)'
_chemical_name_systematic
;
Bis(phenylammonium) tetrachloridozincate(II) monohydrate
;
_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                95.559(2)
_cell_angle_beta                 102.980(2)
_cell_angle_gamma                111.7002(17)
_cell_formula_units_Z            2
_cell_length_a                   7.5594(3)
_cell_length_b                   9.8406(3)
_cell_length_c                   13.0494(4)
_cell_measurement_reflns_used    10379
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      1.00
_cell_volume                     861.36(5)
_computing_cell_refinement       'SAINT (Siemens, 1994)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1994)'
_computing_molecular_graphics    'SHELXTL (Siemens, 1994)'
_computing_publication_material  'SHELXTL (Siemens, 1994)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       \w
_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  0.0293
_diffrn_reflns_av_sigmaI/netI    0.0427
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6199
_diffrn_reflns_theta_full        26.36
_diffrn_reflns_theta_max         26.36
_diffrn_reflns_theta_min         2.96
_exptl_absorpt_coefficient_mu    2.042
_exptl_absorpt_correction_T_max  0.731
_exptl_absorpt_correction_T_min  0.662
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             420
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.581
_refine_diff_density_min         -0.509
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     207
_refine_ls_number_reflns         3525
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0327
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0230P)^2^+0.7185P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0690
_refine_ls_wR_factor_ref         0.0742
_reflns_number_gt                2964
_reflns_number_total             3525
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gg2040.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2215482
_cod_database_fobs_code          2215482