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_2021377
_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)2 [Zn2 (C6 H2 O5)4], 3.08C3 H7 N O'
_chemical_formula_moiety         'Zn3 (C6 H2 O5)4 (C2 H8 N)2, 3.08(C3 H7 N O)'
_chemical_formula_sum            'C37.25 H45.6 N5.1 O23.1 Zn3'
_chemical_formula_weight         1130.50
_chemical_name_systematic
;Poly[bis(dimethylazanium) [bis(\m~4~-furan-2,5-dicarboxylato-\k<i>O</i>^2^:\k<i>O</i>^2'^:\k<i>O</i>^5^:\k<i>O</i>^5^)bis(\m~3~-furan-2,5-dicarboxylato-\k<i>O</i>^2^:\k<i>O</i>^2'^:\k<i>O</i>^5^)dizinc(II)]
dimethylformamide 3.08-solvate]
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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-2014 & ZCIF'
_cell_angle_alpha                90
_cell_angle_beta                 96.4221(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.2803(3)
_cell_length_b                   15.1916(5)
_cell_length_c                   17.7731(6)
_cell_measurement_reflns_used    17707
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      31.7
_cell_measurement_theta_min      2.2
_cell_volume                     2489.97(14)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0208
_diffrn_reflns_av_unetI/netI     0.0165
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            41068
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.998
_diffrn_reflns_theta_min         1.768
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.517
_exptl_absorpt_correction_T_max  0.796
_exptl_absorpt_correction_T_min  0.605
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1159
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.755
_refine_diff_density_min         -1.181
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         7255
_refine_ls_number_restraints     121
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0476
_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^)+(0.0119P)^2^+11.1698P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1131
_refine_ls_wR_factor_ref         0.1148
_reflns_number_gt                6472
_reflns_number_total             7255
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ov3119sup1.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C37.25 H45.60 N5.10 O23.10 Zn3'
_cod_database_code               2021377
_shelx_estimated_absorpt_t_min   0.634
_shelx_estimated_absorpt_t_max   0.804
_shelx_hkl_checksum              42757
_shelx_res_checksum              75092
_cod_database_fobs_code 2021377