Diaquabis(3,7-dichloroquinoline-8-carboxylato)zinc(II) monohydrate
An, Li-Tao; Zhou, Jian; Zhou, Jian-Feng; Xia, Min; Acta Crystallographica Section E 64 (2008) m1170–; doi:10.1107/S1600536808025671

data_2219430
_publ_section_title
;
 Diaquabis(3,7-dichloroquinoline-8-carboxylato)zinc(II) monohydrate
;
_journal_coeditor_code           SG2255
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1170
_journal_paper_doi               10.1107/S1600536808025671
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Zn (C10 H4 Cl2 N O2)2 (H2 O)2] , H2 O'
_chemical_formula_moiety         'C20 H12 Cl4 N2 O6 Zn , H2 O'
_chemical_formula_sum            'C20 H14 Cl4 N2 O7 Zn'
_chemical_formula_weight         601.50
_chemical_name_systematic
;
Diaquabis(3,7-dichloroquinoline-8-carboxylato)zinc(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           SHELXL97
_cell_angle_alpha                87.5720(10)
_cell_angle_beta                 82.8930(10)
_cell_angle_gamma                82.2550(10)
_cell_formula_units_Z            2
_cell_length_a                   6.8678(3)
_cell_length_b                   12.6996(5)
_cell_length_c                   12.9317(5)
_cell_measurement_reflns_used    1973
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      1.59
_cell_volume                     1108.63(8)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2001)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2001)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Rigaku Mercury'
_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  0.0800
_diffrn_reflns_av_sigmaI/netI    0.0804
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14022
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    1.638
_exptl_absorpt_correction_T_max  0.7913
_exptl_absorpt_correction_T_min  0.7249
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku/MSC, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.802
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             604
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.196
_refine_diff_density_min         -0.797
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         4308
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.967
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0409
_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^)+(0.0408P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0835
_refine_ls_wR_factor_ref         0.0943
_reflns_number_gt                3099
_reflns_number_total             4308
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sg2255.cif
_cod_data_source_block           I
_cod_database_code               2219430
_cod_database_fobs_code          2219430