Poly[[μ~2~-1,3-bis(imidazol-1-ylmethyl)benzene][μ~2~-2,2'-dihydroxy-1,1'-methylenebis(naphthalene-3-carboxylato)]zinc]
Peng, Yanqiang; Wei, Xilian; Li, Dacheng; Wang, Suna; Acta Crystallographica Section E 68 (2012) m125–m126; doi:10.1107/S1600536811054584

data_2233650
_publ_section_title
;
 Poly[[\m~2~-1,3-bis(imidazol-1-ylmethyl)benzene][\m~2~-2,2'-dihydroxy-1,1'-methylenebis(naphthalene-3-carboxylato)]zinc]
;
_journal_coeditor_code           VM2140
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m125
_journal_page_last               m126
_journal_paper_doi               10.1107/S1600536811054584
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Zn (C23 H14 O6) (C14 H14 N4)]'
_chemical_formula_moiety         'C37 H28 N4 O6 Zn'
_chemical_formula_sum            'C37 H28 N4 O6 Zn'
_chemical_formula_weight         690.00
_chemical_name_systematic
;
Poly[[\m~2~-1,3-bis(imidazol-1-ylmethyl)benzene][\m~2~-2,2'-dihydroxy-1,1'-
methylenebis(naphthalene-3-carboxylato)]zinc]
;
_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                 100.7810(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.8382(9)
_cell_length_b                   17.3428(16)
_cell_length_c                   17.7939(17)
_cell_measurement_reflns_used    1774
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.0615
_cell_measurement_theta_min      2.2445
_cell_volume                     3285.6(5)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART-1000 CCD'
_diffrn_measurement_method       'phi and omega scans'
_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  0.1113
_diffrn_reflns_av_sigmaI/netI    0.1420
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            16511
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.24
_exptl_absorpt_coefficient_mu    0.801
_exptl_absorpt_correction_T_max  0.8893
_exptl_absorpt_correction_T_min  0.8373
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.672
_refine_diff_density_min         -0.675
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         5800
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.1445
_refine_ls_R_factor_gt           0.0618
_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^)+(0.0236P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1096
_refine_ls_wR_factor_ref         0.1272
_reflns_number_gt                2460
_reflns_number_total             5800
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            vm2140.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2233650
_cod_database_fobs_code          2233650