The synthesis, X-ray structures and CVD studies of some group 11 complexes of iminobis(diisopropylphosphine selenides) and their use in the deposition of I/III/VI photovoltaic materials
Afzaal, Mohammad; Crouch, David J.; O'Brien, Paul; Raftery, James; Skabara, Peter J.; White, Andrew J. P.; Williams, David J.; Journal of Materials Chemistry 14 (2004) 233–; doi:10.1039/b311743j

data_7204754
_publ_section_title
;
 The synthesis, X-ray structures and CVD studies of some group 11
 complexes of iminobis(diisopropylphosphine selenides) and their use in
 the deposition of I/III/VI photovoltaic materials
;
_journal_issue                   2
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              233
_journal_paper_doi               10.1039/b311743j
_journal_volume                  14
_journal_year                    2004
_chemical_formula_sum            'C36 H84 Cu3 N3 P6 Se6'
_chemical_formula_weight         1409.26
_chemical_name_systematic
;
?
;
_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                 109.423(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.178(8)
_cell_length_b                   30.108(17)
_cell_length_c                   14.691(9)
_cell_measurement_reflns_used    2290
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.8835
_cell_measurement_theta_min      2.249
_cell_volume                     5497(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  '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  0.1302
_diffrn_reflns_av_sigmaI/netI    0.2018
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            30721
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    5.325
_exptl_absorpt_correction_T_max  0.7766
_exptl_absorpt_correction_T_min  0.2980
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.703
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2808
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.039
_refine_diff_density_min         -1.115
_refine_diff_density_rms         0.174
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.740
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     511
_refine_ls_number_reflns         11700
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.740
_refine_ls_R_factor_all          0.1082
_refine_ls_R_factor_gt           0.0531
_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^)+(0.0160P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1016
_refine_ls_wR_factor_ref         0.1134
_reflns_number_gt                5898
_reflns_number_total             11700
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b311743j.txt
_cod_data_source_block           s1684n
_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7204754