Dichlorido{2,6-bis[1-(2,4,6-trimethylphenylimino)ethyl]pyridine-κ^3^<i>N</i>,<i>N</i>',<i>N</i>''}cadmium(II) acetonitrile solvate
Fan, Rui-Qing; Wang, Ping; Yang, Yu-Lin; Lv, Zhi-Wei; Acta Crystallographica Section E 63 (2007) m2501–m2502; doi:10.1107/S1600536807043255

data_2215554
_publ_contact_author_address
;
Institute of Opto-electronics
Harbin Institute of Technology
Harbin 150001
People's Republic of China
;
_publ_contact_author_email       fanruiqing@163.com
_publ_contact_author_fax         '86 451 86413710'
_publ_contact_author_name        'Dr. Rui-Qing Fan'
_publ_contact_author_phone       '86 451 86418270'
_publ_section_title
;Dichlorido{2,6-bis[1-(2,4,6-trimethylphenylimino)ethyl]pyridine-\k^3^<i>N</i>,<i>N</i>',<i>N</i>''}cadmium(II)
 acetonitrile solvate
;
_journal_coeditor_code           HY2081
_journal_date_accepted           2007-09-04
_journal_date_recd_electronic    2007-08-25
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2501
_journal_page_last               m2502
_journal_paper_category          QM
_journal_paper_doi               10.1107/S1600536807043255
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cd (C27 H31 N3) Cl2], C2 H3 N'
_chemical_formula_moiety         'C27 H31 Cd Cl2 N3, C2 H3 N'
_chemical_formula_sum            'C29 H34 Cd Cl2 N4'
_chemical_formula_weight         621.90
_chemical_name_systematic
;
Dichlorido{2,6-bis[1-(2,4,6-trimethylphenylimino)ethyl]
pyridine-\k3N,N',N''}cadmium(II) acetonitrile solvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.516(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.545(3)
_cell_length_b                   15.074(3)
_cell_length_c                   14.758(3)
_cell_measurement_reflns_used    6108
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      26.07
_cell_measurement_theta_min      1.68
_cell_volume                     3010.2(11)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2001)'
_computing_publication_material  'SHELXTL (Bruker, 2001)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_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  0.0862
_diffrn_reflns_av_sigmaI/netI    0.0815
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16698
_diffrn_reflns_theta_full        26.07
_diffrn_reflns_theta_max         26.07
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    0.926
_exptl_absorpt_correction_T_max  0.8510
_exptl_absorpt_correction_T_min  0.6971
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.689
_refine_diff_density_min         -0.388
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.877
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         5948
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.877
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0421
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0303P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0827
_refine_ls_wR_factor_ref         0.0909
_reflns_number_gt                4046
_reflns_number_total             5948
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            hy2081.cif
_cod_data_source_block           I
_cod_original_cell_volume        3010.3(11)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2215554
_cod_database_fobs_code          2215554