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_7204753
_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 Ag3 N3 P6 Se6'
_chemical_formula_weight         1542.25
_chemical_name_systematic
;
?
;
_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
_cell_angle_alpha                114.918(4)
_cell_angle_beta                 92.242(6)
_cell_angle_gamma                115.042(5)
_cell_formula_units_Z            2
_cell_length_a                   14.0717(11)
_cell_length_b                   14.7803(8)
_cell_length_c                   17.3186(12)
_cell_measurement_reflns_used    27
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      12.50
_cell_measurement_theta_min      5.11
_cell_volume                     2854.1(4)
_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-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      183(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '\w 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  0.0288
_diffrn_reflns_av_sigmaI/netI    0.0541
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8289
_diffrn_reflns_theta_max         23.50
_diffrn_reflns_theta_min         1.84
_diffrn_standards_decay_%        7.70
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.040
_exptl_absorpt_correction_T_max  0.8526
_exptl_absorpt_correction_T_min  0.5397
_exptl_absorpt_correction_type   Ellipsoidal
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.795
_exptl_crystal_description       'platy prisms'
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.767
_refine_diff_density_min         -0.589
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       0.00074(8)
_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_all   1.009
_refine_ls_goodness_of_fit_obs   1.061
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         7393
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.109
_refine_ls_restrained_S_obs      1.061
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_obs          0.0382
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0387P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0922
_refine_ls_wR_factor_obs         0.0763
_reflns_number_observed          6030
_reflns_number_total             7910
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b311743j.txt
_cod_data_source_block           POB0211
_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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0387P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0387P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2854.1(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7204753