Diaquabis(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')zinc(II) 2-hydroxy-5-sulfonatobenzoate tetrahydrate
Zhang, Kou-Lin; Yang, Bo; Ng, Seik Weng; Acta Crystallographica Section E 65 (2009) m239–m240; doi:10.1107/S1600536809003055

data_2220955
_publ_section_title
;
 Diaquabis(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')zinc(II)
 2-hydroxy-5-sulfonatobenzoate tetrahydrate
;
_journal_coeditor_code           XU2475
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m239
_journal_page_last               m240
_journal_paper_doi               10.1107/S1600536809003055
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Zn (C12 H8 N2)2 (H2 O)2] C7 H4 O6 S , 4H2 O'
_chemical_formula_moiety         'C24 H20 N4 O2 Zn 2+ , C7 H4 O6 S 2- , 4H2 O'
_chemical_formula_sum            'C31 H32 N4 O12 S Zn'
_chemical_formula_weight         750.04
_chemical_name_systematic
;
Diaquabis(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')zinc(II)
2-hydroxy-5-sulfonatobenzoate tetrahydrate
;
_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                96.937(2)
_cell_angle_beta                 101.495(2)
_cell_angle_gamma                98.856(2)
_cell_formula_units_Z            2
_cell_length_a                   10.0750(10)
_cell_length_b                   12.2630(10)
_cell_length_c                   13.9270(10)
_cell_measurement_reflns_used    2300
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.9
_cell_measurement_theta_min      2.5
_cell_volume                     1645.6(2)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker APEXII area-detector'
_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  0.0195
_diffrn_reflns_av_sigmaI/netI    0.0517
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10806
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.70
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.880
_exptl_absorpt_correction_T_max  0.82
_exptl_absorpt_correction_T_min  0.36
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.283
_refine_diff_density_min         -0.346
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.932
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     513
_refine_ls_number_reflns         7315
_refine_ls_number_restraints     106
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0372
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0512P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0881
_refine_ls_wR_factor_ref         0.0947
_reflns_number_gt                4849
_reflns_number_total             7315
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu2475.cif
_cod_data_source_block           I
_cod_original_cell_volume        1645.5(2)
_cod_database_code               2220955
_cod_database_fobs_code          2220955