Crystal structure of catena-aquabis(pyridine-2,6-dicarboxylato-O,N,O')-(1,2-propylenediamine)dicadmium(II) hexahydrate, Cd2(H2O)(C7H3NO4)2(C3H10N2) · 6H2O
Ya-Zhou Xu; Wei-Ping Tang; Zeitschrift für Kristallographie - New Crystal Structures 225 (2010) 597–; doi:

data_8102784
_publ_section_title
;
 Crystal structure of
 catena-aquabis(pyridine-2,6-dicarboxylato-O,N,O')-(1,2-propylenediamine)dicadmium(II)
 hexahydrate, Cd2(H2O)(C7H3NO4)2(C3H10N2) &#x00B7; 6H2O
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              597
_journal_volume                  225
_journal_year                    2010
_chemical_formula_sum            'C17 H30 Cd2 N4 O15'
_chemical_formula_weight         755.25
_space_group_IT_number           13
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.0480(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.5769(14)
_cell_length_b                   9.9113(12)
_cell_length_c                   12.2931(15)
_cell_measurement_temperature    295(2)
_cell_volume                     1316.4(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0226
_diffrn_reflns_av_sigmaI/netI    0.0243
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7305
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         2.72
_exptl_absorpt_coefficient_mu    1.692
_exptl_absorpt_correction_T_max  0.8075
_exptl_absorpt_correction_T_min  0.5694
_exptl_crystal_density_diffrn    1.905
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.732
_refine_diff_density_min         -0.464
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         2442
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0276
_refine_ls_R_factor_gt           0.0230
_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^)+(0.0273P)^2^+1.3084P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0570
_refine_ls_wR_factor_ref         0.0597
_reflns_number_gt                2148
_reflns_number_total             2442
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-3087.cff
_cod_data_source_block           bb
_cod_database_code               8102784