Cuprous iodide coordination polymers (CuI)x(L)y·z(solvent) built on linear thioether linkers
Zhang, Jun; Xue, Yun-Shan; Li, Yi-Zhi; Du, Hong-Bin; You, Xiao-Zeng; CrystEngComm 13 (2011) 2578–; doi:10.1039/c0ce00685h

data_7205704
_publ_section_title
;
 Cuprous iodide coordination polymers (CuI)x(L)y&#x00B7;z(solvent)
 built on linear thioether linkers
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              2578
_journal_paper_doi               10.1039/c0ce00685h
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         'C60 H84 Cu12 I12 S12'
_chemical_formula_sum            'C60 H84 Cu12 I12 S12'
_chemical_formula_weight         3475.27
_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-97
_cell_angle_alpha                107.4560(10)
_cell_angle_beta                 90.016(2)
_cell_angle_gamma                95.2510(10)
_cell_formula_units_Z            2
_cell_length_a                   11.1804(9)
_cell_length_b                   17.3956(14)
_cell_length_c                   25.706(2)
_cell_measurement_reflns_used    4585
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      23.507
_cell_measurement_theta_min      2.312
_cell_volume                     4747.3(7)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0216
_diffrn_reflns_av_sigmaI/netI    0.0463
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            26254
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    6.827
_exptl_absorpt_correction_T_max  0.3421
_exptl_absorpt_correction_T_min  0.3151
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.431
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3240
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.720
_refine_diff_density_min         -1.821
_refine_diff_density_rms         0.195
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     877
_refine_ls_number_reflns         18334
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0804
_refine_ls_R_factor_gt           0.0597
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0962P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1428
_refine_ls_wR_factor_ref         0.1489
_reflns_number_gt                13807
_reflns_number_total             18334
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0ce00685h.txt
_cod_data_source_block           MSF-7
_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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        4747.2(7)
_cod_original_sg_symbol_H-M      'P-1 '
_cod_database_code               7205704