Sesqui(piperazinediium) (5-carboxypyridine-2-carboxylato)bis(pyridine-2,5-dicarboxylato)cadmate(II) trihydrate
Aghabozorg, Hossein; Derikvand, Zohreh; Nemati, Andya; Ghadermazi, Mohammad; Attar Gharamaleki, Jafar; Acta Crystallographica Section E 63 (2007) m3140–m3141; doi:10.1107/S1600536807060606

data_2216709
_publ_section_title
;
 Sesqui(piperazinediium)
 (5-carboxypyridine-2-carboxylato)bis(pyridine-2,5-dicarboxylato)cadmate(II)
 trihydrate
;
_journal_coeditor_code           OM2179
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3140
_journal_page_last               m3141
_journal_paper_doi               10.1107/S1600536807060606
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'(C4 H12 N2)3 [Cd (C7 H3 N1 O4)2 (C7 H4 N1 O4)]2, 6(H2 O)'
_chemical_formula_moiety
'3(C4 H12 N2 2+), 2(C21 H10 Cd N3 O12 3-), 6(H2 O)'
_chemical_formula_sum            'C54 H68 Cd2 N12 O30'
_chemical_formula_weight         1590.00
_chemical_name_systematic
;
Sesqui(piperazinediium)
(5-carboxypyridine-2-carboxylato)bis(pyridine-2,5-dicarboxylato)cadmate(II)
trihydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.498(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.7672(12)
_cell_length_b                   10.2603(11)
_cell_length_c                   21.6094(13)
_cell_measurement_reflns_used    745
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      3
_cell_volume                     3043.0(5)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1998)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       \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  0.0399
_diffrn_reflns_av_sigmaI/netI    0.0322
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            38910
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    0.804
_exptl_absorpt_correction_T_max  0.917
_exptl_absorpt_correction_T_min  0.806
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            light-yellow
_exptl_crystal_density_diffrn    1.735
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1624
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.775
_refine_diff_density_min         -0.645
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         8883
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0279
_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^)+(0.0276P)^2^+2.5491P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0641
_refine_ls_wR_factor_ref         0.0695
_reflns_number_gt                7598
_reflns_number_total             8883
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om2179.cif
_cod_data_source_block           I
_cod_depositor_comments
;

2019-10-14
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_cell_volume        3043.3(5)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_moiety
'1.5(C4 H12 N2 2+), C21 H10 Cd N3 O12 3-, 3(H2 O)'
_cod_original_formula_iupac
'(C4 H12 N2)1.5 [Cd (C7 H3 N1 O4)2 (C7 H4 N1 O4)], 3(H2 O)'
_cod_original_formula_sum        'C27 H34 Cd N6 O15'
_cod_original_formula_units_Z    4
_cod_original_formula_weight     795.00
_cod_database_code               2216709
_cod_database_fobs_code          2216709