Novel Cu‒Se clusters with Se‒layer structures: [Cu32Se7(SenBu)18(PiPr3)6], [Cu50Se20(SetBu)10(PiPr3)10], [Cu73Se35(SePh)3(PiPr3)21], [Cu140Se70(PEt3)34] and [Cu140Se70(PEt3)36]
Zhu, Nianyong; Fenske, Dieter; Journal of the Chemical Society, Dalton Transactions  (1999) 1067–; doi:10.1039/a900021f

data_7702365
_publ_section_title
;
 Novel Cu--Se clusters with Se--layer structures:
 [Cu32Se7(SenBu)18(PiPr3)6], [Cu50Se20(SetBu)10(PiPr3)10],
 [Cu73Se35(SePh)3(PiPr3)21], [Cu140Se70(PEt3)34] and [Cu140Se70(PEt3)36]
;
_journal_issue                   7
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1067
_journal_paper_doi               10.1039/a900021f
_journal_year                    1999
_chemical_compound_source        Diethylether
_chemical_formula_moiety         'C126 H288 Cu32 P6 Se25'
_chemical_formula_structural     'C63 H144 Cu16 P3 Se12.5'
_chemical_formula_sum            'C126 H288 Cu32 P6 Se25'
_chemical_formula_weight         5996.66
_chemical_name_common            Copper-selenato-selenido-cluster
_chemical_name_systematic
;
 The CIF file for the structure of 2
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 101.79(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.628(3)
_cell_length_b                   29.937(6)
_cell_length_c                   19.847(4)
_cell_measurement_temperature    203(2)
_cell_volume                     9671(3)
_computing_cell_refinement       Stoe-IPDS-software
_computing_data_collection       Stoe-IPDS-software
_computing_data_reduction        Stoe-IPDS-software
_computing_molecular_graphics    Schakal-97
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      203(2)
_diffrn_measurement_device       Stoe-IPDS
_diffrn_measurement_method       Imaging-plate
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1211
_diffrn_reflns_av_sigmaI/netI    0.0346
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11978
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.25
_exptl_absorpt_coefficient_mu    8.222
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    2.059
_exptl_crystal_description       Prism
_exptl_crystal_F_000             5824
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_refine_diff_density_max         1.511
_refine_diff_density_min         -1.778
_refine_diff_density_rms         0.248
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.055
_refine_ls_goodness_of_fit_obs   1.055
_refine_ls_hydrogen_treatment    Riding-mode
_refine_ls_matrix_type           full
_refine_ls_number_parameters     871
_refine_ls_number_reflns         11278
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_restrained_S_obs      1.055
_refine_ls_R_factor_all          0.0915
_refine_ls_R_factor_obs          0.0745
_refine_ls_shift/esd_max         -0.023
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=3D1/[s^2^(Fo^2^)+( 0.1746P)^2^+24.3711P] where P=3D(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2330
_refine_ls_wR_factor_obs         0.2017
_reflns_number_observed          8792
_reflns_number_total             11283
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            900021f.txt
_cod_data_source_block           Cu32Se7(SenBu)18(PiPr3)6
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_refine_ls_weighting_scheme' value 'calc
w=3D1/[s^2^(Fo^2^)+( 0.1746P)^2^+24.3711P] where
P=3D(Fo^2^+2Fc^2^)/3' was changed to 'calc'. A new data item
'_refine_ls_weighting_details' was created with the value set to
'w=3D1/[s^2^(Fo^2^)+( 0.1746P)^2^+24.3711P] where
P=3D(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        9671.3(34)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7702365