Poly[[aquabis(μ~2~-isonicotinato-κ^3^<i>N</i>:<i>O</i>,<i>O</i>')cadmium(II)] 1,4-di-3-pyridyl-2,3-diaza-1,3-butadiene hemisolvate]
Juan Granifo; Ricardo Baggio; Acta Crystallographica Section C 63 (2007) m327–m330; doi:10.1107/S0108270107026698

data_2016040
_publ_section_title
;Poly[[aquabis(\m~2~-isonicotinato-\k^3^<i>N</i>:<i>O</i>,<i>O</i>')cadmium(II)]
 1,4-di-3-pyridyl-2,3-diaza-1,3-butadiene hemisolvate]
;
_journal_coeditor_code           GD3116
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m327
_journal_page_last               m330
_journal_paper_doi               10.1107/S0108270107026698
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cd (C6 H4 N O2)2 (H2 O)] , 0.5C12 H10 N4'
_chemical_formula_moiety         'C12 H10 Cd1 N2 O5 , 0.5C12 H10 N4'
_chemical_formula_sum            'C18 H15 Cd N4 O5'
_chemical_formula_weight         1919.00
_chemical_name_systematic
;
Poly[[aquabis(\m~2~-isonicotinato-\k^3^N:O,O')cadmium(II)]
1,4-di-3-pyridyl-2,3-diaza-1,3-butadiene hemisolvate]
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.882(7)
_cell_length_b                   15.518(5)
_cell_length_c                   20.637(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      10
_cell_volume                     3805(3)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
1988)
;
_computing_data_reduction        'MSC/AFC Diffractometer Control Software'
_computing_molecular_graphics    'SHELXTL-NT (Sheldrick, 2000)'
_computing_publication_material  'SHELXTL-NT and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Rigaku AFC-6S'
_diffrn_measurement_method       \w/2\q
_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  0.064
_diffrn_reflns_av_sigmaI/netI    0.1354
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            4656
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         1.97
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.185
_exptl_absorpt_correction_T_max  0.79
_exptl_absorpt_correction_T_min  0.72
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.675
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1912
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.819
_refine_diff_density_min         -1.453
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3735
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.1573
_refine_ls_R_factor_gt           0.0571
_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^)+(0.0902P)^2^+8.6P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1446
_refine_ls_wR_factor_ref         0.1861
_reflns_number_gt                1889
_reflns_number_total             3735
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd3116.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C18 H15 Cd1 N4 O5'
_cod_database_code               2016040
_cod_database_fobs_code          2016040