Aquabis(4-chloro-2-hydroxybenzoato-κ<i>O</i>)(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')zinc(II)
Nie, Jing-Jing; Xu, Xun; Xu, Duan-Jun; Acta Crystallographica Section E 67 (2011) m855–m856; doi:10.1107/S1600536811020435

data_2230812
_publ_section_title
;
 Aquabis(4-chloro-2-hydroxybenzoato-\k<i>O</i>)(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')zinc(II)
;
_journal_coeditor_code           NG5174
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m855
_journal_page_last               m856
_journal_paper_doi               10.1107/S1600536811020435
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Zn (C7 H4 Cl O3)2 (C12 H8 N2) (H2 O)]'
_chemical_formula_moiety         'C26 H18 Cl2 N2 O7 Zn'
_chemical_formula_sum            'C26 H18 Cl2 N2 O7 Zn'
_chemical_formula_weight         606.69
_chemical_name_systematic
;
Aquabis(4-chloro-2-hydroxybenzoato-\k<i>O</i>)(1,10-phenanthroline-
\k^2^<i>N</i>,<i>N</i>')zinc(II)
;
_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                100.534(7)
_cell_angle_beta                 94.360(8)
_cell_angle_gamma                111.315(5)
_cell_formula_units_Z            2
_cell_length_a                   8.2611(12)
_cell_length_b                   11.0124(16)
_cell_length_c                   14.654(2)
_cell_measurement_reflns_used    4275
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      25.2
_cell_measurement_theta_min      1.4
_cell_volume                     1206.2(3)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1993)'
_diffrn_ambient_temperature      294(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP'
_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  0.0273
_diffrn_reflns_av_sigmaI/netI    0.0290
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13131
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         1.43
_exptl_absorpt_coefficient_mu    1.292
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.671
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.643
_refine_diff_density_min         -0.285
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         4274
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0343
_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^)+(0.0614P)^2^+0.2083P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0959
_refine_ls_wR_factor_ref         0.1010
_reflns_number_gt                3695
_reflns_number_total             4275
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ng5174.cif
_cod_data_source_block           I
_cod_original_cell_volume        1206.1(3)
_cod_database_code               2230812
_cod_database_fobs_code          2230812