(<i>meso</i>-5,5,7,12,12,14-Hexamethyl-1,4,8,11-tetraazacyclotetradecane)copper(II) bis[<i>O</i>,<i>O</i>'-(<i>o</i>-phenylene)dithiophosphate]
Feng, Jian-Shen; Zou, Li-Ke; Xie, Bin; Xiang, Yang-Guang; Lai, Chuan; Acta Crystallographica Section E 66 (2010) m1593–; doi:10.1107/S1600536810046684

data_2228615
_publ_section_title
;
 (<i>meso</i>-5,5,7,12,12,14-Hexamethyl-1,4,8,11-tetraazacyclotetradecane)copper(II)
 bis[<i>O</i>,<i>O</i>'-(<i>o</i>-phenylene)dithiophosphate]
;
_journal_coeditor_code           XU5086
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1593
_journal_paper_doi               10.1107/S1600536810046684
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cu (C16 H36 N4)] (C6 H4 O2 P S2)2'
_chemical_formula_moiety         'C16 H36 Cu N4 2+, 2(C6 H4 O2 P S2 -)'
_chemical_formula_sum            'C28 H44 Cu N4 O4 P2 S4'
_chemical_formula_weight         754.39
_chemical_name_systematic
;
(<i>meso</i>-5,5,7,12,12,14-Hexamethyl-1,4,8,11-
tetraazacyclotetradecane)copper(II)
bis[<i>O</i>,<i>O</i>'-(<i>o</i>-phenylene)dithiophosphate]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 107.136(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.3107(4)
_cell_length_b                   12.1612(3)
_cell_length_c                   12.3703(4)
_cell_measurement_reflns_used    4041
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      29.1616
_cell_measurement_theta_min      3.239
_cell_volume                     1769.78(10)
_computing_cell_refinement       'CrysAlis Pro CCD (Oxford Diffraction, 2009)'
_computing_data_collection       'CrysAlis Pro CCD (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlis Pro RED (Oxford Diffraction, 2009)'
_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      294(2)
_diffrn_detector_area_resol_mean 16.0874
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Eos'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0178
_diffrn_reflns_av_sigmaI/netI    0.0355
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7203
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.25
_diffrn_standards_interval_count 0
_exptl_absorpt_coefficient_mu    0.982
_exptl_absorpt_correction_T_max  0.761
_exptl_absorpt_correction_T_min  0.697
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis Pro RED; Oxford Diffraction, 2009)'
_exptl_crystal_colour            dark-violet
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             790
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.233
_refine_diff_density_min         -0.373
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3621
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0291
_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^)+(0.0358P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0702
_refine_ls_wR_factor_ref         0.0720
_reflns_number_gt                2662
_reflns_number_total             3621
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            xu5086.cif
_cod_data_source_block           I
_cod_original_cell_volume        1769.78(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2228615
_cod_database_fobs_code          2228615