Di-μ-homophthalato-κ^3^<i>O</i>:<i>O</i>',<i>O</i>'';κ^3^<i>O</i>',<i>O</i>'':<i>O</i>-bis[aqua(1,10-phenanthroline)zinc(II)]
Jian-Hua Sun; Acta Crystallographica Section E 62 (2006) m2799–m2801; doi:10.1107/S1600536806039377

data_2210945
_publ_section_title
Di-\m-homophthalato-\k^3^<i>O</i>:<i>O</i>',<i>O</i>'';\k^3^<i>O</i>',<i>O</i>'':<i>O</i>-bis[aqua(1,10-phenanthroline)zinc(II)]
_journal_coeditor_code           CV2124
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2799
_journal_page_last               m2801
_journal_paper_doi               10.1107/S1600536806039377
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Zn2 (C9 H6 O4)2 (C12 H8 N2)2 (H2 O)2]'
_chemical_formula_moiety         'C42 H32 N4 O10 Zn2'
_chemical_formula_sum            'C42 H32 N4 O10 Zn2'
_chemical_formula_weight         883.50
_chemical_name_systematic
;
Di-\m-homophthalato-\k^3^O:O',O'';\k^3^O',O'':O-bis[aqua(1,10-
phenanthroline)zinc(II)]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 123.169(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.8379(7)
_cell_length_b                   19.2033(15)
_cell_length_c                   13.0939(8)
_cell_measurement_reflns_used    3360
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.39
_cell_measurement_theta_min      2.55
_cell_volume                     1860.2(3)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'XP (Bruker, 2002)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART CCD 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  0.0247
_diffrn_reflns_av_sigmaI/netI    0.0337
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9903
_diffrn_reflns_theta_full        25.30
_diffrn_reflns_theta_max         25.30
_diffrn_reflns_theta_min         2.12
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.358
_exptl_absorpt_correction_T_max  0.7922
_exptl_absorpt_correction_T_min  0.7191
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.389
_refine_diff_density_min         -0.260
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         3384
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0393
_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^)+(0.0404P)^2^+1.2432P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0884
_refine_ls_wR_factor_ref         0.0916
_reflns_number_gt                2921
_reflns_number_total             3384
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv2124.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2210945
_cod_database_fobs_code          2210945