Bis(1,10-phenanthrolin-1-ium) tetrachloridozincate monohydrate
Govindan, E.; Thirumurugan, Subramani; Ganeshraja, Ayyakannu Sundaram; Anbalagan, Krishnamoorthy; SubbiahPandi, A.; Acta Crystallographica Section E 70 (2014) m53–; doi:10.1107/S1600536814000208

data_2239057
_publ_section_title
;
 Bis(1,10-phenanthrolin-1-ium) tetrachloridozincate monohydrate
;
_journal_coeditor_code           SU2681
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m53
_journal_paper_doi               10.1107/S1600536814000208
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '(C12 H9 N2)2 [Zn Cl4], H2 O'
_chemical_formula_moiety         '2(C12 H9 N2 +), ZnCl4 2-, H2 O'
_chemical_formula_sum            'C24 H20 Cl4 N4 O Zn'
_chemical_formula_weight         587.61
_chemical_name_systematic
;
Bis(1,10-phenanthrolin-1-ium) tetrachloridozincate monohydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.390(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.6046(5)
_cell_length_b                   10.8008(3)
_cell_length_c                   16.3151(6)
_cell_measurement_reflns_used    3414
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      3.77
_cell_volume                     2455.93(15)
_computing_cell_refinement       'CrysAlis CCD (Oxford  Diffraction, 2009)'
_computing_data_collection       'CrysAlis CCD (Oxford  Diffraction, 2009)'
_computing_data_reduction        'CrysAlis RED (Oxford  Diffraction, 2009)'
_computing_molecular_graphics    '<i>ORTEP-3 for Windows</i> (Farrugia, 2012)'
_computing_publication_material
'<i>SHELXL97</i> (Sheldrick, 2008) and <i>PLATON</i> (Spek, 2009)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type
'Oxford Diffraction Xcalibur diffractometer with Eos detector'
_diffrn_measurement_method       '\w and \f scans'
_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  0.0284
_diffrn_reflns_av_sigmaI/netI    0.0384
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10373
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.77
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.461
_exptl_absorpt_correction_T_max  0.803
_exptl_absorpt_correction_T_min  0.743
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'(<i>CrysAlis PRO</i>; Oxford Diffraction, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.378
_refine_diff_density_min         -0.289
_refine_ls_extinction_coef       0.0165(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     '<i>SHELXL97</i> (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     324
_refine_ls_number_reflns         4293
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0305
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0278P)^2^+0.2557P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0624
_refine_ls_wR_factor_ref         0.0679
_reflns_number_gt                3414
_reflns_number_total             4293
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            su2681sup1.cf
_cod_data_source_block           I
_cod_original_cell_volume        2455.93(14)
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               2239057
_cod_database_fobs_code          2239057