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_7702369
_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        'pentane solution'
_chemical_formula_moiety         'C216 H540 Cu140 P36 Se70'
_chemical_formula_structural     'C216 H540 Cu140 P36 Se70'
_chemical_formula_sum            'C216 H540 Cu140 P36 Se70'
_chemical_formula_weight         18676.20
_chemical_name_common            Copper-selenide-nanocluster
_chemical_name_systematic
;
 The CIF file for the structure of Nr. 6
;
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/m 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                 97.92(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   31.650(6)
_cell_length_b                   22.550(5)
_cell_length_c                   37.840(8)
_cell_measurement_temperature    203(2)
_cell_volume                     26749(10)
_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  0.1661
_diffrn_reflns_av_sigmaI/netI    0.1954
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            110121
_diffrn_reflns_theta_max         24.08
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    10.276
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    2.308
_exptl_crystal_description       Plate
_exptl_crystal_F_000             17632
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.274
_refine_diff_density_min         -1.194
_refine_diff_density_rms         0.209
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.092
_refine_ls_goodness_of_fit_obs   1.440
_refine_ls_hydrogen_treatment    None
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1371
_refine_ls_number_reflns         42694
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.099
_refine_ls_restrained_S_obs      1.440
_refine_ls_R_factor_all          0.2611
_refine_ls_R_factor_obs          0.0867
_refine_ls_shift/esd_max         -3.521
_refine_ls_shift/esd_mean        0.127
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=3D1/[s^2^(Fo^2^)+( 0.1000P)^2^+0.0000P] where = P=3D(Fo^2^+2Fc^2^)/3''
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3236
_refine_ls_wR_factor_obs         0.2196
_reflns_number_observed          12326
_reflns_number_total             42703
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            900021f.txt
_cod_data_source_block           Cu140Se70(PEt3)36
_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^)+( 0.1000P)^2^+0.0000P] 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^)+( 0.1000P)^2^+0.0000P] 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        26749(9)
_cod_original_sg_symbol_H-M      P2(1)/m
_cod_database_code               7702369