Metal‒selenium interactions: synthesis and crystal structure of an unusual coordination polymer [tetraiodo-bis{1,2-bis(diphenylselenophosphinyl)ethane}tetracopper(i)]n
Lobana, Tarlok S.; Hundal, Geeta; Journal of the Chemical Society, Dalton Transactions  (2002) 2203–2206; doi:10.1039/b201871n

data_7011582
_publ_section_title
;
 Metal--selenium interactions: synthesis and crystal structure of an
 unusual coordination polymer
 [tetraiodo-bis{1,2-bis(diphenylselenophosphinyl)ethane}tetracopper(i)]n
;
_journal_issue                   10
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2203
_journal_page_last               2206
_journal_paper_doi               10.1039/b201871n
_journal_year                    2002
_chemical_formula_sum            'C26 H24 Cu2 I2 P2 Se2'
_chemical_formula_weight         937.19
_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                94.62(3)
_cell_angle_beta                 95.43(3)
_cell_angle_gamma                107.88(3)
_cell_formula_units_Z            2
_cell_length_a                   10.617(2)
_cell_length_b                   10.753(2)
_cell_length_c                   13.466(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1446.7(6)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_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  0.0271
_diffrn_reflns_av_sigmaI/netI    0.0448
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4110
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    6.245
_exptl_crystal_density_diffrn    2.151
_exptl_crystal_F_000             884
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.454
_refine_diff_density_min         -1.704
_refine_diff_density_rms         0.317
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.112
_refine_ls_goodness_of_fit_obs   0.953
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         3808
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.159
_refine_ls_restrained_S_obs      0.953
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_obs          0.0382
_refine_ls_shift/esd_max         1.996
_refine_ls_shift/esd_mean        0.204
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w==1/[\s^2^(Fo^2^)+(0.0764P)^2^+1.7553P] where P==(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1413
_refine_ls_wR_factor_obs         0.1021
_reflns_number_observed          3003
_reflns_number_total             3809
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b201871n.txt
_cod_data_source_block           CUPOLY
_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^)+(0.0764P)^2^+1.7553P] 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^)+(0.0764P)^2^+1.7553P] 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        1446.7(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7011582