[2,9-Bis(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>'](methanol-κ<i>O</i>)(nitrito-κ^2^<i>O</i>,<i>O</i>')cadmium(II) perchlorate
Liu, Li Zhen; Chi, Yan Hui; Du, Hua; Shi, Jing Min; Acta Crystallographica Section E 67 (2011) m330–; doi:10.1107/S1600536811003813

data_2229447
_publ_section_title
;
 [2,9-Bis(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>'](methanol-\k<i>O</i>)(nitrito-\k^2^<i>O</i>,<i>O</i>')cadmium(II)
 perchlorate
;
_journal_coeditor_code           LH5203
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m330
_journal_paper_doi               10.1107/S1600536811003813
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cd (N O2) (C22 H20 N6) (C H4 O)] Cl O4'
_chemical_formula_moiety         'C23 H24 Cd N7 O3 +, Cl O4 -'
_chemical_formula_sum            'C23 H24 Cd Cl N7 O7'
_chemical_formula_weight         658.34
_chemical_name_systematic
;
[2,9-Bis(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>'](methanol-\k<i>O</i>)(nitrito-
\k^2^<i>O</i>,<i>O</i>')cadmium(II) perchlorate
;
_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                68.595(2)
_cell_angle_beta                 75.578(2)
_cell_angle_gamma                73.616(3)
_cell_formula_units_Z            2
_cell_length_a                   8.0241(17)
_cell_length_b                   11.580(2)
_cell_length_c                   15.842(3)
_cell_measurement_reflns_used    2645
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.286
_cell_measurement_theta_min      2.682
_cell_volume                     1297.1(4)
_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 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\f and \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  0.0254
_diffrn_reflns_av_sigmaI/netI    0.0562
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6780
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.40
_exptl_absorpt_coefficient_mu    1.003
_exptl_absorpt_correction_T_max  0.9610
_exptl_absorpt_correction_T_min  0.7397
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.686
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.882
_refine_diff_density_min         -0.509
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     357
_refine_ls_number_reflns         4712
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0435
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0606P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0990
_refine_ls_wR_factor_ref         0.1113
_reflns_number_gt                3966
_reflns_number_total             4712
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5203.cif
_cod_data_source_block           I
_cod_original_cell_volume        1297.1(5)
_cod_database_code               2229447
_cod_database_fobs_code          2229447