Bis(imidazolium) di-μ-pyrazole-3,5-dicarboxylato(3–)-bis[diaquazinc(II)]
Jing-Feng Zhang; Xin-Hua Li; Acta Crystallographica Section E 62 (2006) m125–m127; doi:10.1107/S1600536805041437

data_2207909
_publ_section_title
;
 Bis(imidazolium)
 di-\m-pyrazole-3,5-dicarboxylato(3--)-bis[diaquazinc(II)]
;
_journal_coeditor_code           SU6256
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m125
_journal_page_last               m127
_journal_paper_doi               10.1107/S1600536805041437
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '(C3 H5 N2)2 [Zn2 (C5 H N2 O4)2 (H2 O)4]'
_chemical_formula_moiety         '2C3 H5 N2 +, C10 H10 N4 O12 Zn2 2-'
_chemical_formula_sum            'C16 H20 N8 O12 Zn2'
_chemical_formula_weight         647.18
_chemical_name_systematic
;
Bis(imidazolium)
di-\m-pyrazole-3,5-dicarboxylato(3-)-bis[diaquazinc(II)]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.6210(10)
_cell_angle_beta                 110.4960(10)
_cell_angle_gamma                109.4770(10)
_cell_formula_units_Z            1
_cell_length_a                   7.3068(6)
_cell_length_b                   9.2879(7)
_cell_length_c                   9.7233(8)
_cell_measurement_reflns_used    328
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.10
_cell_measurement_theta_min      2.29
_cell_volume                     568.00(8)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'XP (Bruker, 2002)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0121
_diffrn_reflns_av_sigmaI/netI    0.0285
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3010
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         2.29
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.194
_exptl_absorpt_correction_T_max  0.80
_exptl_absorpt_correction_T_min  0.60
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.892
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             328
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.362
_refine_diff_density_min         -0.358
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         2000
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0280
_refine_ls_R_factor_gt           0.0273
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0312P)^2^+0.6561P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0708
_refine_ls_wR_factor_ref         0.0713
_reflns_number_gt                1945
_reflns_number_total             2000
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su6256.cif
_cod_data_source_block           I
_cod_database_code               2207909
_cod_database_fobs_code          2207909