Poly[bis(<i>N</i>,<i>N</i>-dimethylformamide)(μ-formato)(μ~5~-4-oxidoisophthalato)dizinc(II)]
Jhon, Young Ho; Kim, Jaheon; Acta Crystallographica Section E 65 (2009) m990–; doi:10.1107/S1600536809028566

data_2222935
_publ_section_title
Poly[bis(<i>N</i>,<i>N</i>-dimethylformamide)(\m-formato)(\m~5~-4-oxidoisophthalato)dizinc(II)]
_journal_coeditor_code           XU2557
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m990
_journal_paper_doi               10.1107/S1600536809028566
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Zn2 (C H O2) (C8 H3 O5) (C3 H7 N O)2]'
_chemical_formula_moiety         'C15 H18 N2 O9 Zn2'
_chemical_formula_structural     'C15 H18 N2 O9 Zn2'
_chemical_formula_sum            'C15 H18 N2 O9 Zn2'
_chemical_formula_weight         501.05
_chemical_name_systematic
Poly[bis(<i>N</i>,<i>N</i>-dimethylformamide)(\m-formato)(\m~5~-4-oxidoisophthalato)dizinc(II)]
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 107.7520(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.1190(4)
_cell_length_b                   14.7355(6)
_cell_length_c                   14.4711(6)
_cell_measurement_reflns_used    5137
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.35
_cell_volume                     1851.94(14)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and MS Modeling (Accelrys, 2005)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART CCD'
_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  0.0655
_diffrn_reflns_av_sigmaI/netI    0.0502
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9831
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.24
_diffrn_reflns_theta_min         2.02
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.643
_exptl_absorpt_correction_T_max  0.768
_exptl_absorpt_correction_T_min  0.551
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.797
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.758
_refine_diff_density_min         -0.990
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.180
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         3343
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.180
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0415
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0404P)^2^+1.5088P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0931
_refine_ls_wR_factor_ref         0.0967
_reflns_number_gt                2881
_reflns_number_total             3343
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu2557.cif
_cod_data_source_block           I
_cod_original_cell_volume        1851.94(13)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2222935
_cod_database_fobs_code          2222935