Poly[diaquabis(μ^2^-azido-κ^2^<i>N</i>^1^:<i>N</i>^1^)bis(μ~3~-1-oxoisonicotinato-κ^3^<i>O</i>:<i>O</i>':<i>O</i>'')dicadmium(II)]
Wang, Zhi-Xiang; Li, Xiu-Bing; Sun, Bai-Wang; Acta Crystallographica Section E 64 (2008) m792–m793; doi:10.1107/S1600536808013196

data_2218443
_publ_section_title
Poly[diaquabis(\m^2^-azido-\k^2^<i>N</i>^1^:<i>N</i>^1^)bis(\m~3~-1-oxoisonicotinato-\k^3^<i>O</i>:<i>O</i>':<i>O</i>'')dicadmium(II)]
_journal_coeditor_code           HY2123
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m792
_journal_page_last               m793
_journal_paper_doi               10.1107/S1600536808013196
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cd2 (C6 H4 N O3)2 (N3)2 (H2 O)2]'
_chemical_formula_moiety         'C12 H12 Cd2 N8 O8'
_chemical_formula_sum            'C12 H12 Cd2 N8 O8'
_chemical_formula_weight         621.10
_chemical_name_systematic
;
Poly[diaquabis(\m~2~-azido-\k^2^<i>N</i>^1^:<i>N</i>^1^)bis(\m~3~-1-
oxoisonicotinato-\k^3^<i>O</i>:<i>O</i>':<i>O</i>'')dicadmium(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                99.668(6)
_cell_angle_beta                 97.164(6)
_cell_angle_gamma                107.566(5)
_cell_formula_units_Z            1
_cell_length_a                   6.5409(17)
_cell_length_b                   7.850(2)
_cell_length_c                   9.410(3)
_cell_measurement_reflns_used    2159
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      26.82
_cell_measurement_theta_min      3.05
_cell_volume                     446.1(2)
_computing_cell_refinement       'CrystalClear (Rigaku, 2005)'
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku, 2005)'
_computing_molecular_graphics
'Mercury (Macrae <i>et al.</i>,  2006) and SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      223(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku Scxmini 1K CCD area-detector'
_diffrn_measurement_method       'thin-slice \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  0.0220
_diffrn_reflns_av_sigmaI/netI    0.0247
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5082
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.79
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.448
_exptl_absorpt_correction_T_max  0.613
_exptl_absorpt_correction_T_min  0.612
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2005)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.312
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             300
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.603
_refine_diff_density_min         -1.016
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     139
_refine_ls_number_reflns         1567
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0328
_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^)+(0.05P)^2^+1.3747P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0855
_refine_ls_wR_factor_ref         0.0874
_reflns_number_gt                1438
_reflns_number_total             1567
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2123.cif
_cod_data_source_block           I
_cod_database_code               2218443
_cod_database_fobs_code          2218443