(<i>C-meso-N-meso</i>-5,12-Dimethyl-7,14-diphenyl-1,4,8,11-tetraazacyclotetradeca-4,11-diene)copper(II) bis[<i>O</i>,<i>O</i>'-bis(4-methylphenyl)dithiophosphate]
Zou, Li-Ke; Xie, Bin; Feng, Jian-Shen; Lai, Chuan; Acta Crystallographica Section E 66 (2010) m1592–; doi:10.1107/S1600536810046672

data_2228608
_publ_section_title
;
 (<i>C-meso-N-meso</i>-5,12-Dimethyl-7,14-diphenyl-1,4,8,11-tetraazacyclotetradeca-4,11-diene)copper(II)
 bis[<i>O</i>,<i>O</i>'-bis(4-methylphenyl)dithiophosphate]
;
_journal_coeditor_code           XU5079
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1592
_journal_paper_doi               10.1107/S1600536810046672
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cu (C24 H32 N4)] (C14 H14 O2 P S2)2'
_chemical_formula_moiety         'C24 H32 Cu N4 2+, 2(C14 H14 O2 P S2 -)'
_chemical_formula_sum            'C52 H60 Cu N4 O4 P2 S4'
_chemical_formula_weight         1058.76
_chemical_name_systematic
;
(<i>C-meso-N-meso</i>-5,12-Dimethyl-7,14-diphenyl-1,4,8,11-
tetraazacyclotetradeca-4,11-diene)copper(II)
bis[<i>O</i>,<i>O</i>'-bis(4-methylphenyl)dithiophosphate]
;
_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                 107.563(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.9467(18)
_cell_length_b                   19.829(3)
_cell_length_c                   13.550(2)
_cell_measurement_reflns_used    6736
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.02
_cell_volume                     2547.9(7)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 2004)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 2004)'
_computing_data_reduction        'RAPID-AUTO (Rigaku, 2004)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXS97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku SPIDER'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_av_sigmaI/netI    0.0389
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            19915
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.05
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.704
_exptl_absorpt_correction_T_max  0.8897
_exptl_absorpt_correction_T_min  0.7502
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            Violet
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1110
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.386
_refine_diff_density_min         -0.293
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         5836
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0391
_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^)+(0.0451P)^2^+1.3600P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0853
_refine_ls_wR_factor_ref         0.0925
_reflns_number_gt                4826
_reflns_number_total             5836
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            xu5079.cif
_cod_data_source_block           I
_cod_original_cell_volume        2548.0(8)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2228608
_cod_database_fobs_code          2228608