Bis(1,10-phenanthroline)(3-sulfonatobenzoato)zinc(II) trihydrate
Zhang, Li-Ping; Zhu, Long-Guan; Acta Crystallographica Section E 61 (2005) m2438–m2439; doi:10.1107/S1600536805034951

data_2207165
_publ_section_title
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 Bis(1,10-phenanthroline)(3-sulfonatobenzoato)zinc(II) trihydrate
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_journal_coeditor_code           BT6771
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2438
_journal_page_last               m2439
_journal_paper_doi               10.1107/S1600536805034951
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Zn (C7 H4 O5 S) (C12 H8 N2)2], 3H2 O'
_chemical_formula_moiety         'C31 H20 N4 O5 S Zn, 3H2 O'
_chemical_formula_sum            'C31 H26 N4 O8 S Zn'
_chemical_formula_weight         679.99
_chemical_name_systematic
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Bis(1,10-phenanthroline)(3-sulfonatobenzoato)zinc(II) trihydrate
;
_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                73.823(2)
_cell_angle_beta                 72.460(2)
_cell_angle_gamma                68.580(2)
_cell_formula_units_Z            4
_cell_length_a                   13.9620(18)
_cell_length_b                   15.403(2)
_cell_length_c                   16.157(2)
_cell_measurement_reflns_used    2112
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      18.3
_cell_measurement_theta_min      2.5
_cell_volume                     3028.2(7)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'XP in SHELXTL (Bruker, 2002)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX 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  0.061
_diffrn_reflns_av_sigmaI/netI    0.109
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            21863
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.35
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.938
_exptl_absorpt_correction_T_max  0.929
_exptl_absorpt_correction_T_min  0.880
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1400
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.702
_refine_diff_density_min         -0.358
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     829
_refine_ls_number_reflns         10538
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.123
_refine_ls_R_factor_gt           0.073
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0648P)^2^+4.6392P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.172
_refine_ls_wR_factor_ref         0.198
_reflns_number_gt                6339
_reflns_number_total             10538
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6771.cif
_cod_data_source_block           I
_cod_depositor_comments
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 Marking attached hydrogens atoms.

 Antanas Vaitkus,
 2017-11-25
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_cod_original_cell_volume        3028.3(7)
_cod_database_code               2207165