Poly[[bis(dimethylformamide)[μ~7~-5,5'-(methylenedioxy)diisophthalato]dizinc] dimethylformamide monosolvate]
Li, Chuan-Qiang; Qiu, Wen-Ge; He, Hong; Acta Crystallographica Section E 67 (2011) m1406–; doi:10.1107/S1600536811037056

data_2231963
_publ_section_title
;
 Poly[[bis(dimethylformamide)[\m~7~-5,5'-(methylenedioxy)diisophthalato]dizinc]
 dimethylformamide monosolvate]
;
_journal_coeditor_code           KP2331
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1406
_journal_paper_doi               10.1107/S1600536811037056
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Zn2 (C17 H8 O10) (C3 H7 N O)2], C3 H7 N O'
_chemical_formula_moiety         'C23 H22 N2 O12 Zn2, C3 H7 N O'
_chemical_formula_sum            'C26 H29 N3 O13 Zn2'
_chemical_formula_weight         722.26
_chemical_name_systematic
;
Poly[[bis(dimethylformamide)[\m~7~-5,5'-(methylenedioxy)diisophthalato]dizinc]
dimethylformamide monosolvate]
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.2562(6)
_cell_length_b                   13.1744(7)
_cell_length_c                   20.3965(12)
_cell_measurement_reflns_used    9981
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.24
_cell_measurement_theta_min      2.38
_cell_volume                     3024.7(3)
_computing_cell_refinement       'SAINT (Bruker 2008)'
_computing_data_collection       'APEX2 (Bruker 2008)'
_computing_data_reduction        'SAINT (Bruker 2008)'
_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      173(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEXII 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  0.0216
_diffrn_reflns_av_sigmaI/netI    0.0339
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15188
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.00
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.656
_exptl_absorpt_correction_T_max  0.8136
_exptl_absorpt_correction_T_min  0.7893
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1480
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.023
_refine_diff_density_min         -0.509
_refine_ls_abs_structure_details 'Flack (1983), 2298 Friedel pairs'
_refine_ls_abs_structure_Flack   0.010(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         5261
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0264
_refine_ls_R_factor_gt           0.0257
_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^)+(0.0225P)^2^+2.9204P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0640
_refine_ls_wR_factor_ref         0.0643
_reflns_number_gt                5131
_reflns_number_total             5261
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            kp2331.cif
_cod_data_source_block           I
_cod_database_code               2231963
_cod_database_fobs_code          2231963