Bis(4'-hydroxybiphenyl-4-carboxylato-κ<i>O</i>^1^)(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')zinc
Wu, Wei-Ping; Wang, Jun; Lu, Lu; He, Xi-Yang; Zou, Li-Ke; Acta Crystallographica Section E 67 (2011) m568–; doi:10.1107/S1600536811012244

data_2229961
_publ_section_title
;
 Bis(4'-hydroxybiphenyl-4-carboxylato-\k<i>O</i>^1^)(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')zinc
;
_journal_coeditor_code           DN2671
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m568
_journal_paper_doi               10.1107/S1600536811012244
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Zn (C13 H9 O3)2 (C12 H8 N2)]'
_chemical_formula_moiety         'C38 H26 N2 O6 Zn'
_chemical_formula_sum            'C38 H26 N2 O6 Zn'
_chemical_formula_weight         671.98
_chemical_name_systematic
;
Bis(4'-hydroxybiphenyl-4-carboxylato-\k<i>O</i>^1^)(1,10-phenanthroline-
\k^2^<i>N</i>,<i>N</i>')zinc
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 90.702(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.378(8)
_cell_length_b                   10.616(5)
_cell_length_c                   17.816(9)
_cell_measurement_reflns_used    2606
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.20
_cell_measurement_theta_min      2.29
_cell_volume                     2908(3)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics
;
ORTEPIII (Burnett & Johnson, 1996), ORTEP-3 for Windows (Farrugia,
1997) and
PLATON (Spek, 2009)
;
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0273
_diffrn_reflns_av_sigmaI/netI    0.0245
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10508
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         2.29
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.900
_exptl_absorpt_correction_T_max  0.8334
_exptl_absorpt_correction_T_min  0.7739
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1384
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.255
_refine_diff_density_min         -0.321
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         2605
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0296
_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^)+(0.0557P)^2^+1.3191P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0879
_refine_ls_wR_factor_ref         0.0924
_reflns_number_gt                2273
_reflns_number_total             2605
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2671.cif
_cod_data_source_block           I
_cod_original_cell_volume        2908(2)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2229961
_cod_database_fobs_code          2229961