<i>trans</i>-{1,8-Bis[(<i>S</i>)-1-phenylethyl]-1,3,6,8,10,13-hexaazacyclotetradecane}bis(thiocyanato-κ<i>N</i>)copper(II)
Shin, Jong Won; Rowthu, Sankara Rao; Ryoo, Jae Jeong; Min, Kil Sik; Acta Crystallographica Section E 66 (2010) m919–m920; doi:10.1107/S1600536810026632

data_2226964
_publ_section_title
;
 <i>trans</i>-{1,8-Bis[(<i>S</i>)-1-phenylethyl]-1,3,6,8,10,13-hexaazacyclotetradecane}bis(thiocyanato-\k<i>N</i>)copper(II)
;
_journal_coeditor_code           JH2175
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m919
_journal_page_last               m920
_journal_paper_doi               10.1107/S1600536810026632
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cu (N C S)2 (C24 H38 N6)]'
_chemical_formula_moiety         'C26 H38 Cu N8 S2'
_chemical_formula_sum            'C26 H38 Cu N8 S2'
_chemical_formula_weight         590.30
_chemical_name_systematic
;
<i>trans</i>-{1,8-Bis[(<i>S</i>)-1-phenylethyl]-
1,3,6,8,10,13-hexaazacyclotetradecane}bis(thiocyanato-\k<i>N</i>)copper(II)
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 99.952(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.5976(5)
_cell_length_b                   14.7609(11)
_cell_length_c                   15.2847(12)
_cell_measurement_reflns_used    4491
_cell_measurement_temperature    195(2)
_cell_measurement_theta_max      27.85
_cell_measurement_theta_min      2.71
_cell_volume                     1466.13(19)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SHELXTL (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      195(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Siemens SMART 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  0.0342
_diffrn_reflns_av_sigmaI/netI    0.0757
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10954
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.35
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.917
_exptl_absorpt_correction_T_max  0.871
_exptl_absorpt_correction_T_min  0.751
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             622
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.685
_refine_diff_density_min         -0.675
_refine_ls_abs_structure_details 'Flack (1983), 2485 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.01(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         6272
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0882
_refine_ls_R_factor_gt           0.0482
_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^)+(0.0195P)^2^+1.3207P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0788
_refine_ls_wR_factor_ref         0.1145
_reflns_number_gt                4364
_reflns_number_total             6272
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jh2175.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2226964
_cod_database_fobs_code          2226964