Phosphine stabilized copper(i) complexes of dithiocarbamates and xanthates and their decomposition pathways
Afzaal, Mohammad; Rosenberg, Chico L.; Malik, Mohammad A.; White, Andrew J. P.; O'Brien, Paul; New Journal of Chemistry 35 (2011) 2773–; doi:10.1039/c1nj20586b

data_7052810
_publ_section_title
;
 Phosphine stabilized copper(i) complexes of dithiocarbamates and
 xanthates and their decomposition pathways
;
_journal_issue                   12
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2773
_journal_paper_doi               10.1039/c1nj20586b
_journal_volume                  35
_journal_year                    2011
_chemical_formula_moiety         'C22 H50 Cu2 N2 P2 S4'
_chemical_formula_sum            'C22 H50 Cu2 N2 P2 S4'
_chemical_formula_weight         659.90
_chemical_name_systematic
;
?
;
_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                 92.088(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.0675(12)
_cell_length_b                   11.4557(13)
_cell_length_c                   12.6537(17)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    183
_cell_measurement_theta_max      12.51
_cell_measurement_theta_min      5.12
_cell_volume                     1603.2(3)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      183
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0220
_diffrn_reflns_av_sigmaI/netI    0.0458
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            2970
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.40
_diffrn_standards_decay_%        7.64
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.700
_exptl_absorpt_correction_T_max  0.3479
_exptl_absorpt_correction_T_min  0.2349
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
Siemens XPREP
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'prismatic blocks'
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.67
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.47
_refine_diff_density_max         0.333
_refine_diff_density_min         -0.276
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       0.0033(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         2817
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0353
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0373P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0761
_refine_ls_wR_factor_ref         0.0804
_reflns_number_gt                2286
_reflns_number_total             2817
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1nj20586b.txt
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_original_cell_volume        1603.3(3)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7052810