Aquabis(5-chlorosalicylato-κ<i>O</i>)(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')zinc(II)
Wen, Decai; Ying, Shaoming; Acta Crystallographica Section E 63 (2007) m2407–m2408; doi:10.1107/S1600536807040937

data_2215238
_publ_section_title
Aquabis(5-chlorosalicylato-\k<i>O</i>)(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')zinc(II)
_journal_coeditor_code           OM2150
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2407
_journal_page_last               m2408
_journal_paper_doi               10.1107/S1600536807040937
_journal_volume                  63
_journal_year                    2007
_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(5-chlorosalicylato-\kO)(1,10-phenanthroline-\k^2^N,N')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                72.06(2)
_cell_angle_beta                 76.98(2)
_cell_angle_gamma                81.592(19)
_cell_formula_units_Z            2
_cell_length_a                   8.681(4)
_cell_length_b                   11.777(6)
_cell_length_c                   12.982(9)
_cell_measurement_reflns_used    5553
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.15
_cell_volume                     1226.0(12)
_computing_cell_refinement
'TEXRAY (Molecular Structure Corporation, 1999)'
_computing_data_collection
'TEXRAY (Molecular Structure Corporation, 1999)'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1999)'
_computing_molecular_graphics    'ORTEX (McArdle, 1995)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID Weissenberg 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  0.0485
_diffrn_reflns_av_sigmaI/netI    0.0682
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12131
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.15
_exptl_absorpt_coefficient_mu    1.271
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.539
_refine_diff_density_min         -0.444
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         5553
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0365
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0162P)^2^+0.2964P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0781
_refine_ls_wR_factor_ref         0.0838
_reflns_number_gt                4462
_reflns_number_total             5553
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om2150.cif
_cod_data_source_block           I
_cod_original_cell_volume        1225.9(12)
_cod_database_code               2215238
_cod_database_fobs_code          2215238