Poly[bis(1,3-dimethylimidazolidin-2-one)(μ~2~-2,5-dioxidoterephthalato)zirconium(IV)]
Maercz, Matthias; Wragg, David Stephen; Dietzel, Pascal Daniel Croumbie; Fjellvåg, Helmer; Acta Crystallographica Section E 69 (2013) m152–; doi:10.1107/S1600536813003449

data_2237480
_publ_section_title
;
 Poly[bis(1,3-dimethylimidazolidin-2-one)(\m~2~-2,5-dioxidoterephthalato)zirconium(IV)]
;
_journal_coeditor_code           HB7025
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m152
_journal_paper_doi               10.1107/S1600536813003449
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Zr (C8 H2 O6) (C5 H10 N2 O)2]'
_chemical_formula_moiety         'C18 H22 N4 O8 Zr'
_chemical_formula_sum            'C18 H22 N4 O8 Zr'
_chemical_formula_weight         513.62
_chemical_name_systematic
Poly[bis(1,3-dimethylimidazolidin-2-one)(\m~2~-2,5-dioxidoterephthalato)zirconium(IV)]
_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                 100.558(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.550(3)
_cell_length_b                   8.0828(12)
_cell_length_c                   15.425(2)
_cell_measurement_reflns_used    1603
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.44
_cell_measurement_theta_min      2.36
_cell_volume                     2151.0(6)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0219
_diffrn_reflns_av_sigmaI/netI    0.0350
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5721
_diffrn_reflns_theta_full        27.41
_diffrn_reflns_theta_max         27.41
_diffrn_reflns_theta_min         2.69
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.563
_exptl_absorpt_correction_T_max  0.9563
_exptl_absorpt_correction_T_min  0.9458
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.360
_refine_diff_density_min         -0.339
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     141
_refine_ls_number_reflns         2448
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0377
_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^)+(0.0465P)^2^+1.4169P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0871
_refine_ls_wR_factor_ref         0.0956
_reflns_number_gt                1958
_reflns_number_total             2448
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb7025.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2237480
_cod_database_fobs_code          2237480