Cadmium nitrate coordination polymers with substituted pyridazino[4,5-<i>d</i>]pyridazines
Domasevitch, Konstantin V.; Solntsev, Pavlo V.; Sieler, Joachim; Acta Crystallographica Section C 62 (2006) m70–m73; doi:10.1107/S0108270106001181

data_2014359
_publ_section_title
;
 Cadmium nitrate coordination polymers with substituted
 pyridazino[4,5-<i>d</i>]pyridazines
;
_journal_coeditor_code           HJ1086
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m70
_journal_page_last               m73
_journal_paper_doi               10.1107/S0108270106001181
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Cd (N O3)2 (C12 H12 N4)] , C H Cl3'
_chemical_formula_moiety         'C16 H20 Cd N6 O6 , C H Cl3'
_chemical_formula_sum            'C17 H21 Cd Cl3 N6 O6'
_chemical_formula_weight         624.15
_chemical_name_systematic
;
catena-poly[[[(dinitrato-\k^2^O,O')cadmium(II)]-\m-2,2,7,7-tetramethyl-
1,2,3,6,7,8-hexahydrocinnolino[5,4,3-cde]cinnoline-\kN^1^:\kN^6^]
chloroform solvate]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 102.687(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.2570(12)
_cell_length_b                   12.5085(11)
_cell_length_c                   15.8471(14)
_cell_measurement_reflns_used    5594
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      2.36
_cell_volume                     2370.3(4)
_computing_cell_refinement       SMART-NT
_computing_data_collection       'SMART-NT (Bruker, 1998)'
_computing_data_reduction        SMART-NT
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'WinGX (Version 1.70.00; Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Siemens SMART 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  0.0127
_diffrn_reflns_av_sigmaI/netI    0.0126
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13397
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         2.36
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.305
_exptl_absorpt_correction_T_max  0.8283
_exptl_absorpt_correction_T_min  0.7622
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.749
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.532
_refine_diff_density_min         -0.701
_refine_ls_extinction_coef       0.00154(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         5594
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0287
_refine_ls_R_factor_gt           0.0254
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0284P)^2^+2.016P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0621
_refine_ls_wR_factor_ref         0.0635
_reflns_number_gt                5130
_reflns_number_total             5594
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hj1086.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2014359
_cod_database_fobs_code          2014359