Bis(dimethylammonium) di-μ-pyrazole-3,5-dicarboxylato(3–)-bis[aquacopper(II)] monohydrate
Xin-Hua Li; Acta Crystallographica Section E 61 (2005) m2405–m2407; doi:10.1107/S1600536805034410

data_2207347
_publ_section_title
;
 Bis(dimethylammonium)
 di-\m-pyrazole-3,5-dicarboxylato(3--)-bis[aquacopper(II)] monohydrate
;
_journal_coeditor_code           SJ6140
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2405
_journal_page_last               m2407
_journal_paper_doi               10.1107/S1600536805034410
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '(C2 H8 N)2 [Cu2 (C5 H N2 O4)2 (H2 O)2] , H2 O'
_chemical_formula_moiety         '2C2 H8 N + , C10 H6 Cu2 N4 O10 2- , H2 O'
_chemical_formula_sum            'C14 H24 Cu2 N6 O11'
_chemical_formula_weight         579.47
_chemical_name_systematic
;Bis(dimethylammonium)
 di-\m-pyrazole-3,5-dicarboxylato(3-)-bis[aquacopper(II)]
monohydrate
;
_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           SHELXL97
_cell_angle_alpha                109.7750(10)
_cell_angle_beta                 111.1090(10)
_cell_angle_gamma                91.252(2)
_cell_formula_units_Z            2
_cell_length_a                   9.2094(7)
_cell_length_b                   10.6365(8)
_cell_length_c                   12.6853(10)
_cell_measurement_reflns_used    5717
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.10
_cell_measurement_theta_min      1.85
_cell_volume                     1076.14(14)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_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 SMART CCD area-detector'
_diffrn_measurement_method       '600 frames, \d \w = 2\%'
_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  0.0150
_diffrn_reflns_av_sigmaI/netI    0.0304
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5717
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.85
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.046
_exptl_absorpt_correction_T_max  0.632
_exptl_absorpt_correction_T_min  0.540
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.788
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.379
_refine_diff_density_min         -1.510
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         3760
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0458
_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^)+(0.0462P)^2^+2.5226P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1054
_refine_ls_wR_factor_ref         0.1090
_reflns_number_gt                3371
_reflns_number_total             3760
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj6140.cif
_cod_data_source_block           I
_cod_database_code               2207347
_cod_database_fobs_code          2207347