{<i>N</i>,<i>N</i>-Dimethyl-<i>N</i>'-[phenyl(2-pyridyl)methylene]ethane-1,2-diamine-κ^3^<i>N</i>,<i>N</i>',<i>N</i>''}dithiocyanato-κ<i>N</i>,κ<i>S</i>-copper(II)
Zhang, Xiu-Qing; Li, Chun-Ying; Bian, He-Dong; Yu, Qing; Liang, Hong; Acta Crystallographica Section E 65 (2009) m1610–; doi:10.1107/S1600536809048594

data_2224341
_publ_section_title
{<i>N</i>,<i>N</i>-Dimethyl-<i>N</i>'-[phenyl(2-pyridyl)methylene]ethane-1,2-diamine-\k^3^<i>N</i>,<i>N</i>',<i>N</i>''}dithiocyanato-\k<i>N</i>,\k<i>S</i>-copper(II)
_journal_coeditor_code           KJ2135
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1610
_journal_paper_doi               10.1107/S1600536809048594
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Cu (N C S)2 (C16 H19 N3)]'
_chemical_formula_sum            'C18 H19 Cu N5 S2'
_chemical_formula_weight         433.04
_chemical_name_systematic
;
{<i>N</i>,<i>N</i>-Dimethyl-<i>N</i>'-[phenyl(2-pyridyl)methylene]ethane-
1,2-diamine-\k^3^<i>N</i>,<i>N</i>',<i>N</i>''}dithiocyanato-
\k<i>N</i>,\k<i>S</i>-copper(II)
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.6524(13)
_cell_length_b                   9.2048(15)
_cell_length_c                   27.931(5)
_cell_measurement_reflns_used    3480
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      25.63
_cell_measurement_theta_min      2.65
_cell_volume                     1967.4(6)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       'phi and omega 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  0.0341
_diffrn_reflns_av_sigmaI/netI    0.0444
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            11093
_diffrn_reflns_theta_full        26.39
_diffrn_reflns_theta_max         26.39
_diffrn_reflns_theta_min         2.33
_exptl_absorpt_coefficient_mu    1.334
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.748342
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             892
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.804
_refine_diff_density_min         -0.506
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         3978
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0735
_refine_ls_R_factor_gt           0.0496
_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^)+(0.0567P)^2^+2.0946P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1185
_refine_ls_wR_factor_ref         0.1300
_reflns_number_gt                3035
_reflns_number_total             3978
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            kj2135.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2224341
_cod_database_fobs_code          2224341