Dichlorido[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>']cadmium(II)
Sun, You Min; Wang, Yu Qing; Ren, Hui-Xue; Acta Crystallographica Section E 66 (2010) m663–; doi:10.1107/S1600536810016910

data_2226215
_publ_section_title
;
 Dichlorido[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>']cadmium(II)
;
_journal_coeditor_code           LH5038
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m663
_journal_paper_doi               10.1107/S1600536810016910
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cd Cl2 (C17 H14 N4)]'
_chemical_formula_moiety         'C17 H14 Cd Cl2 N4'
_chemical_formula_sum            'C17 H14 Cd Cl2 N4'
_chemical_formula_weight         457.63
_chemical_name_systematic
;
Dichlorido[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>']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                84.220(2)
_cell_angle_beta                 80.051(2)
_cell_angle_gamma                74.8640(10)
_cell_formula_units_Z            4
_cell_length_a                   10.6268(12)
_cell_length_b                   10.7903(12)
_cell_length_c                   15.6828(17)
_cell_measurement_reflns_used    5552
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.109
_cell_measurement_theta_min      2.4255
_cell_volume                     1706.9(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 0.979
_diffrn_measured_fraction_theta_max 0.979
_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  0.0168
_diffrn_reflns_av_sigmaI/netI    0.0336
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9365
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    1.598
_exptl_absorpt_correction_T_max  0.7511
_exptl_absorpt_correction_T_min  0.5970
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.781
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.435
_refine_diff_density_min         -0.566
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     437
_refine_ls_number_reflns         6562
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0290
_refine_ls_shift/su_max          0.099
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0404P)^2^+0.2293P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0761
_refine_ls_wR_factor_ref         0.0782
_reflns_number_gt                5658
_reflns_number_total             6562
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5038.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2226215
_cod_database_fobs_code          2226215