Crystal structure of <i>catena</i>-poly[[[tetraaquazinc(II)]-μ-1,4-bis[4-(1<i>H</i>-imidazol-1-yl)benzoyl]piperazine] dinitrate monohydrate]
Hou, Chen; Gan, Hong-Mei; Liu, Jia-Cheng; Acta Crystallographica Section E 71 (2015) m120–m121; doi:10.1107/S2056989015007719

data_2240646
_publ_section_title
;
 Crystal structure of
 <i>catena</i>-poly[[[tetraaquazinc(II)]-\m-1,4-bis[4-(1<i>H</i>-imidazol-1-yl)benzoyl]piperazine]
 dinitrate monohydrate]
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m120
_journal_page_last               m121
_journal_paper_doi               10.1107/S2056989015007719
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Zn (C24 H22 N6 O2) (H2 O)4] (N O3)2, 2H2 O'
_chemical_formula_moiety         'C24 H30 N6 O6 Zn 2+, 2(N O3 -), 2(H2 O)'
_chemical_formula_sum            'C24 H34 N8 O14 Zn'
_chemical_formula_weight         723.96
_chemical_name_systematic
'<i>catena</i>-Poly[[[tetraaquazinc(II)]-\m-1,4-bis[4-(1<i>H</i>-imidazol-1-yl)benzoyl]piperazine] dinitrate monohydrate]'
_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           SHELXTL
_cell_angle_alpha                90.00
_cell_angle_beta                 102.65(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.051(4)
_cell_length_b                   7.8861(16)
_cell_length_c                   17.837(4)
_cell_measurement_reflns_used    7728
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      28.6
_cell_measurement_theta_min      2.7
_cell_volume                     3026.5(11)
_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
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXTL (Sheldrick, 2008)
;
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'omega scan'
_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  0.0303
_diffrn_reflns_av_sigmaI/netI    0.0443
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            5133
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         3.32
_exptl_absorpt_coefficient_mu    0.895
_exptl_absorpt_correction_T_max  0.83
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.569
_refine_diff_density_min         -0.831
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         2720
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.468
_refine_ls_R_factor_all          0.0691
_refine_ls_R_factor_gt           0.0551
_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^)+(0.0575P)^2^+8.9494P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1313
_refine_ls_wR_factor_ref         0.1436
_reflns_number_gt                2212
_reflns_number_total             2720
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            xu5847sup1.cf
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2240646
_cod_database_fobs_code          2240646