[2-(3,5-Dimethyl-1<i>H</i>-pyrazol-1-yl-κ<i>N</i>^2^)-1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>']bis(nitrito-κ^2^<i>O</i>,<i>O</i>')cadmium(II)
Shi, Jing Min; Meng, Lin; Wang, Yu Qing; Acta Crystallographica Section E 66 (2010) m878–; doi:10.1107/S160053681002550X

data_2227093
_publ_section_title
;
 [2-(3,5-Dimethyl-1<i>H</i>-pyrazol-1-yl-\k<i>N</i>^2^)-1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>']bis(nitrito-\k^2^<i>O</i>,<i>O</i>')cadmium(II)
;
_journal_coeditor_code           TK2681
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m878
_journal_paper_doi               10.1107/S160053681002550X
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cd (N O2)2 (C17 H14 N4)]'
_chemical_formula_moiety         'C17 H14 Cd N6 O4'
_chemical_formula_sum            'C17 H14 Cd N6 O4'
_chemical_formula_weight         478.74
_chemical_name_systematic
;
[2-(3,5-Dimethyl-1<i>H</i>-pyrazol-1-yl-\k<i>N</i>^2^)-1,10-phenanthroline-
\k^2^<i>N</i>,<i>N</i>']bis(nitrito-\k^2^<i>O</i>,<i>O</i>')cadmium(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                67.697(2)
_cell_angle_beta                 83.508(2)
_cell_angle_gamma                62.326(2)
_cell_formula_units_Z            2
_cell_length_a                   10.0306(15)
_cell_length_b                   10.4694(15)
_cell_length_c                   10.5702(15)
_cell_measurement_reflns_used    3811
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.269
_cell_measurement_theta_min      2.2995
_cell_volume                     906.8(2)
_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) and local programs'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_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  0.0240
_diffrn_reflns_av_sigmaI/netI    0.0405
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4759
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    1.242
_exptl_absorpt_correction_T_max  0.8652
_exptl_absorpt_correction_T_min  0.5699
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.753
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             476
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.534
_refine_diff_density_min         -0.571
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         3305
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0319
_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^)+(0.0563P)^2^+0.0902P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0853
_refine_ls_wR_factor_ref         0.0867
_reflns_number_gt                3098
_reflns_number_total             3305
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2681.cif
_cod_data_source_block           I
_cod_database_code               2227093
_cod_database_fobs_code          2227093