Diaqua(nitrato-κ^2^<i>O</i>,<i>O</i>')[2-(1<i>H</i>-1,2,4-triazol-1-yl-κ<i>N</i>^2^)-1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>']cadmium(II) nitrate
Zhang, Shi Guo; Zhang, Hui Ming; Acta Crystallographica Section E 66 (2010) m1392–; doi:10.1107/S1600536810039735

data_2227794
_publ_section_title
;
 Diaqua(nitrato-\k^2^<i>O</i>,<i>O</i>')[2-(1<i>H</i>-1,2,4-triazol-1-yl-\k<i>N</i>^2^)-1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>']cadmium(II)
 nitrate
;
_journal_coeditor_code           LH5140
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1392
_journal_paper_doi               10.1107/S1600536810039735
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cd (C14 H9 N5) (N O3) (H2 O1)2] N O3'
_chemical_formula_moiety         'C14 H13 Cd N6 O5 +, N O3 -'
_chemical_formula_sum            'C14 H13 Cd N7 O8'
_chemical_formula_weight         519.71
_chemical_name_systematic
;
Diaqua(nitrato-\k^2^<i>O</i>,<i>O</i>')[2-(1<i>H</i>-1,2,4-triazol-1-yl-
\k<i>N</i>^2^)-1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>']cadmium(II) nitrate
;
_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                88.334(3)
_cell_angle_beta                 72.946(3)
_cell_angle_gamma                83.375(3)
_cell_formula_units_Z            2
_cell_length_a                   8.9934(18)
_cell_length_b                   9.1995(19)
_cell_length_c                   11.460(2)
_cell_measurement_reflns_used    1655
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.815
_cell_measurement_theta_min      2.5545
_cell_volume                     900.4(3)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL Sheldrick, 2008)'
_computing_publication_material  'SHELXTL Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0201
_diffrn_reflns_av_sigmaI/netI    0.0501
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4496
_diffrn_reflns_theta_full        25.75
_diffrn_reflns_theta_max         25.75
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    1.276
_exptl_absorpt_correction_T_max  0.9048
_exptl_absorpt_correction_T_min  0.7409
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.917
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             516
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.775
_refine_diff_density_min         -0.562
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         3311
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0441
_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^)+(0.0541P)^2^+0.1075P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1003
_refine_ls_wR_factor_ref         0.1039
_reflns_number_gt                2954
_reflns_number_total             3311
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5140.cif
_cod_data_source_block           I
_cod_database_code               2227794
_cod_database_fobs_code          2227794