(<i>meso</i>-5,7,7,12,14,14-Hexamethyl-1,4,8,11-tetraazacyclotetradeca-4,11-diene)copper(II) bis[<i>O</i>,<i>O</i>'-bis(4-methylphenyl) dithiophosphate]
He, Lin-Xin; Zou, Li-Ke; Xie, Bin; Xiang, Yang-Guang; Feng, Jian-Shen; Acta Crystallographica Section E 66 (2010) m428–; doi:10.1107/S1600536810009815

data_2225513
_publ_section_title
;
 (<i>meso</i>-5,7,7,12,14,14-Hexamethyl-1,4,8,11-tetraazacyclotetradeca-4,11-diene)copper(II)
 bis[<i>O</i>,<i>O</i>'-bis(4-methylphenyl) dithiophosphate]
;
_journal_coeditor_code           DN2547
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m428
_journal_paper_doi               10.1107/S1600536810009815
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cu (C16 H32 N4)] (C14 H14 O2 P S2)2'
_chemical_formula_moiety         'C16 H32 Cu N4 2+, 2(C14 H14 O2 P S2 -)'
_chemical_formula_sum            'C44 H60 Cu N4 O4 P2 S4'
_chemical_formula_weight         962.68
_chemical_name_systematic
;
(<i>meso</i>-5,7,7,12,14,14-Hexamethyl-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           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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                82.456(2)
_cell_angle_beta                 79.623(2)
_cell_angle_gamma                70.797(2)
_cell_formula_units_Z            1
_cell_length_a                   8.1043(9)
_cell_length_b                   10.2120(11)
_cell_length_c                   15.8435(17)
_cell_measurement_reflns_used    2875
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      26.57
_cell_measurement_theta_min      2.58
_cell_volume                     1214.3(2)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia,1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART 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  0.0148
_diffrn_reflns_av_sigmaI/netI    0.0271
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6424
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         1.31
_exptl_absorpt_coefficient_mu    0.731
_exptl_absorpt_correction_T_max  0.9239
_exptl_absorpt_correction_T_min  0.8616
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             507
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.267
_refine_diff_density_min         -0.227
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         4266
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0342
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0420P)^2^+0.4609P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0867
_refine_ls_wR_factor_ref         0.0920
_reflns_number_gt                3527
_reflns_number_total             4266
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            dn2547.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 
;
_cod_database_code               2225513
_cod_database_fobs_code          2225513