Crystal structure of poly[bis(ammonium) [bis(μ~4~-benzene-1,3,5-tricarboxylato)dizincate] 1-methylpyrrolidin-2-one disolvate]
Ordonez, Carlos; Fonari, Marina S.; Wei, Qiang; Timofeeva, Tatiana V.; Acta Crystallographica Section E 72 (2016) 764–767; doi:10.1107/S2056989016007027

data_2241672
_publ_section_title
;
 Crystal structure of poly[bis(ammonium)
 [bis(\m~4~-benzene-1,3,5-tricarboxylato)dizincate]
 1-methylpyrrolidin-2-one disolvate]
;
_journal_coeditor_code           ZL2661
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              764
_journal_page_last               767
_journal_paper_doi               10.1107/S2056989016007027
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '(N H4)2 [Zn2 (C9 H3 O6)2], 2C5 H9 N O'
_chemical_formula_moiety         '2(H4 N +), C18 H6 O12 Zn2 2-, 2(C5 H9 N O)'
_chemical_formula_sum            'C28 H32 N4 O14 Zn2'
_chemical_formula_weight         779.31
_chemical_name_systematic
;
Poly[bis(ammonium) [bis(\m~4~-benzene-1,3,5-tricarboxylato)dizincate]
1-methylpyrrolidin-2-one disolvate]
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yac'
_space_group_name_H-M_alt        'P 1 n 1'
_symmetry_space_group_name_Hall  'P -2yac'
_symmetry_space_group_name_H-M   'P 1 n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 94.327(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.470(4)
_cell_length_b                   12.351(5)
_cell_length_c                   13.575(5)
_cell_measurement_reflns_used    3722
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.15
_cell_measurement_theta_min      4.28
_cell_volume                     1583.3(11)
_computing_cell_refinement
;
SAINT-Plus (Bruker, 2009)
;
_computing_data_collection
;
APEX2  (Bruker, 2014)
;
_computing_data_reduction
;
SAINT-Plus (Bruker, 2009)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXTL (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13257
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.993
_diffrn_reflns_theta_min         4.279
_exptl_absorpt_coefficient_mu    1.591
_exptl_absorpt_correction_T_max  0.784
_exptl_absorpt_correction_T_min  0.628
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2009)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_description       prism
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.250
_refine_diff_density_max         0.380
_refine_diff_density_min         -0.334
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.102(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     525
_refine_ls_number_reflns         6013
_refine_ls_number_restraints     236
_refine_ls_restrained_S_all      0.977
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0330
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0290P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0639
_refine_ls_wR_factor_ref         0.0676
_reflns_number_gt                5263
_reflns_number_total             6013
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zl2661sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1583.2(10)
_cod_database_code               2241672
_shelx_estimated_absorpt_t_min   0.535
_shelx_estimated_absorpt_t_max   0.692
_shelx_hkl_checksum              25209
_shelx_res_checksum              32115
_cod_database_fobs_code 2241672