Bis(4-aminobenzoic acid-κ<i>N</i>)dichloridozinc(II)
Rademeyer, Melanie; Overbeek, Gerhard E.; Liles, David C.; Acta Crystallographica Section E 66 (2010) m1634–; doi:10.1107/S1600536810047902

data_2228236
_publ_section_title
;
 Bis(4-aminobenzoic acid-\k<i>N</i>)dichloridozinc(II)
;
_journal_coeditor_code           BT5408
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1634
_journal_paper_doi               10.1107/S1600536810047902
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Zn Cl2 (C7 H7 N O2)2]'
_chemical_formula_moiety         'C14 H14 Cl2 N2 O4 Zn'
_chemical_formula_sum            'C14 H14 Cl2 N2 O4 Zn'
_chemical_formula_weight         410.56
_chemical_name_systematic
;
Bis(4-aminobenzoic acid-\k<i>N</i>)dichloridozinc(II)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 97.0890(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   30.646(2)
_cell_length_b                   4.7248(3)
_cell_length_c                   11.6157(8)
_cell_measurement_reflns_used    3472
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.34
_cell_measurement_theta_min      2.68
_cell_volume                     1669.05(19)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics
;ORTEP-3 for Windows (Farrugia, 1997) and
<i>Mercury</i> (Bruno <i>et al.</i>, 2002)
;
_computing_publication_material
'PLATON (Spek, 2009) and WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.911
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\f and \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  0.0257
_diffrn_reflns_av_sigmaI/netI    0.0274
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -2
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4246
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.51
_diffrn_reflns_theta_min         2.68
_exptl_absorpt_coefficient_mu    1.811
_exptl_absorpt_correction_T_max  0.881
_exptl_absorpt_correction_T_min  0.769
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.329
_refine_diff_density_min         -0.233
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.150
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     105
_refine_ls_number_reflns         1571
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.150
_refine_ls_R_factor_all          0.0310
_refine_ls_R_factor_gt           0.0291
_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^)+(0.0449P)^2^+0.8598P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0749
_refine_ls_wR_factor_ref         0.0770
_reflns_number_gt                1467
_reflns_number_total             1571
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5408.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2228236
_cod_database_fobs_code          2228236