(Thiocyanato-κ<i>N</i>)(tris{2-[(3-phenylallylidene)amino]ethyl}amine-κ^4^<i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>''')copper(II) perchlorate
Aliakbar Dehno Khalaji; Mehdi Amirnasr; Schenk, Kurt J.; Acta Crystallographica Section E 63 (2007) m1674–m1675; doi:10.1107/S1600536807023756

data_2213874
_publ_section_title
;(Thiocyanato-\k<i>N</i>)(tris{2-[(3-phenylallylidene)amino]ethyl}amine-\k^4^<i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>''')copper(II)
 perchlorate
;
_journal_coeditor_code           LH2374
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1674
_journal_page_last               m1675
_journal_paper_doi               10.1107/S1600536807023756
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu (N C S) (C33 H36 N4)] Cl O4'
_chemical_formula_moiety         'C34 H36 Cu N5 S + , Cl O4 -'
_chemical_formula_sum            'C34 H36 Cl Cu N5 O4 S'
_chemical_formula_weight         709.73
_chemical_name_systematic
;
(Thiocyanato-\k<it>N</it>)(tris{2-[(3-phenylallylidene)amino]ethyl}amine-
\k^4^<it>N</it>,<it>N</it>',<it>N</it>'',<it>N</it>''')copper(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
_cell_angle_alpha                108.147(10)
_cell_angle_beta                 105.921(10)
_cell_angle_gamma                91.638(11)
_cell_formula_units_Z            2
_cell_length_a                   10.1328(13)
_cell_length_b                   12.3212(17)
_cell_length_c                   15.0666(18)
_cell_measurement_reflns_used    65844
_cell_measurement_temperature    95.0(10)
_cell_measurement_theta_max      29.43
_cell_measurement_theta_min      2.19
_cell_volume                     1705.5(4)
_computing_cell_refinement       'X-RED32  (Stoe & Cie, 2005)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2006)'
_computing_data_reduction        X-RED32
_computing_molecular_graphics    'SHELXTL, (Sheldrick, 1996)'
_computing_publication_material  'SHELXTL and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'DIRDIF96 (Beurskens <i>et al.</i>,  1996)'
_diffrn_ambient_temperature      95.0(10)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       rotation
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0682
_diffrn_reflns_av_sigmaI/netI    0.0467
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20318
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.19
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.82
_exptl_absorpt_correction_T_max  0.8587
_exptl_absorpt_correction_T_min  0.7727
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2005)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             738
_exptl_crystal_size_max          0.312
_exptl_crystal_size_mid          0.232
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.673
_refine_diff_density_min         -0.746
_refine_ls_extinction_coef       0.0171(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.178
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         6704
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.178
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0595
_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^)+(0.0566P)^2^+5.0438P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1605
_refine_ls_wR_factor_ref         0.1679
_reflns_number_gt                5751
_reflns_number_total             6704
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            lh2374.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 

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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2213874
_cod_database_fobs_code          2213874