Two- and three-dimensional coordination polymers based on zinc(II) and furan-2,5-dicarboxylic acid: structure variation due to metal-to-linker ratio
Mao, Yimin; Zavalij, Peter Y.; Acta Crystallographica Section C 74 (2018) –; doi:10.1107/S2053229618015759

data_2021376
_publ_section_title
;
 Two- and three-dimensional coordination polymers based on zinc(II) and
 furan-2,5-dicarboxylic acid: structure variation due to metal-to-linker
 ratio
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229618015759
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          '(C2 H8 N)4 [Zn2 (C6 H2 O5)4]'
_chemical_formula_moiety         'Zn2 (C6 H2 O5)4 (C2 H8 N)4'
_chemical_formula_sum            'C32 H40 N4 O20 Zn2'
_chemical_formula_weight         931.42
_chemical_name_systematic
;Poly[tetrakis(dimethylazanium)
[tetrakis(\m~2~-furan-2,5-dicarboxylato-\k^2^<i>O</i>^2^:<i>O</i>^5^)dizinc(II)]]
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_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-2014 & ZCIF'
_cell_angle_alpha                90
_cell_angle_beta                 113.4847(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.9306(6)
_cell_length_b                   23.9322(6)
_cell_length_c                   14.9917(4)
_cell_measurement_reflns_used    10240
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.4
_cell_measurement_theta_min      2.5
_cell_volume                     7874.7(4)
_computing_cell_refinement
;
SAINT (Bruker, 2010)
;
_computing_data_collection
;
APRX2 (Bruker, 2010)
;
_computing_data_reduction
;
SAINT (Bruker, 2010)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>,  2009), Mercury (Macrae <i>et al.</i>,
2008)
and
VESTA (Momma & Izumi, 2011)
;
_computing_publication_material
;
APEX2 (Bruker, 2010), SHELXL2014 (Sheldrick, 2015b),
PLATON (Spek, 2009) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_measurement_specimen_support 'MiTeGen loop'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_av_unetI/netI     0.0571
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            52443
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         31.500
_diffrn_reflns_theta_min         1.638
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.305
_exptl_absorpt_correction_T_max  0.949
_exptl_absorpt_correction_T_min  0.775
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(XPREP; Bruker, 2010)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3840
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.257
_refine_diff_density_min         -0.436
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         12993
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0824
_refine_ls_R_factor_gt           0.0372
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0023P)^2^+6.9000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0628
_refine_ls_wR_factor_ref         0.0645
_reflns_number_gt                5280
_reflns_number_total             12993
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ov3119sup1.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               2021376
_shelx_estimated_absorpt_t_min   0.728
_shelx_estimated_absorpt_t_max   0.950
_shelx_hkl_checksum              97209
_shelx_res_checksum              12785
_cod_database_fobs_code 2021376