A new 3-D coordination polymer as a precursor for CuI-based thermoelectric composites.
Bai, Shi-Qiang; Wong, Ivy Hoi Ka; Zhang, Nan; Lin Ke, Karen; Lin, Ming; Young, David James; Hor, T. S. Andy; Dalton transactions (Cambridge, England : 2003) 47 (2018) 16292–16298; doi:10.1039/c8dt03219j

data_7047681
_publ_section_title
;
 A new 3-D coordination polymer as a precursor for CuI-based
 thermoelectric composites.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16292
_journal_page_last               16298
_journal_paper_doi               10.1039/c8dt03219j
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C16 H14 Cu2 I2 S2'
_chemical_formula_weight         651.27
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
_audit_update_record
;
2018-09-12 deposited with the CCDC.
2018-10-01 downloaded from the CCDC.
;
_cell_angle_alpha                115.9720(10)
_cell_angle_beta                 106.7240(10)
_cell_angle_gamma                94.8040(10)
_cell_formula_units_Z            2
_cell_length_a                   7.3864(3)
_cell_length_b                   12.2916(4)
_cell_length_c                   12.5264(4)
_cell_measurement_reflns_used    9834
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      37.88
_cell_measurement_theta_min      2.97
_cell_volume                     949.67(6)
_computing_cell_refinement       'Bruker DUO'
_computing_data_collection       'Bruker DUO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'APEX DUO'
_diffrn_measurement_method       'phi and omega 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  0.0312
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            87927
_diffrn_reflns_theta_full        40.41
_diffrn_reflns_theta_max         40.41
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    5.702
_exptl_absorpt_correction_T_max  0.7479
_exptl_absorpt_correction_T_min  0.4177
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
The crystal's faces were indexed using Face Indexing Software. 
Bruker AXS area detector scaling and absorption correction was performed using SADABS Software
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.278
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             612
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.812
_refine_diff_density_min         -2.127
_refine_diff_density_rms         0.211
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         11922
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0298
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0369P)^2^+0.4989P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0719
_refine_ls_wR_factor_ref         0.0793
_reflns_number_gt                9742
_reflns_number_total             11922
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8dt03219j2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7047681.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7047681
_diffrn_reflns_av_unetl/neti     0.0181