Novel heptanuclear copper(i) iodide cluster with a pinwheel shape
Cheon, Sanghun; Kim, Tae Ho; Jeon, Youngeun; Kim, Jineun; Park, Ki-Min; CrystEngComm 15 (2013) 451–; doi:10.1039/c2ce26664d

data_7209144
_publ_section_title
;
 Novel heptanuclear copper(i) iodide cluster with a pinwheel shape
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              451
_journal_paper_doi               10.1039/c2ce26664d
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety
;
C33 H51 Cu7 I7 N3 S3, C4 H10 O
;
_chemical_formula_sum            'C37 H61 Cu7 I7 N3 O S3'
_chemical_formula_weight         1993.15
_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           SHELXLTL
_cell_angle_alpha                104.3740(10)
_cell_angle_beta                 110.6920(10)
_cell_angle_gamma                103.5030(10)
_cell_formula_units_Z            2
_cell_length_a                   13.7721(6)
_cell_length_b                   14.5307(7)
_cell_length_c                   16.5618(8)
_cell_measurement_reflns_used    7259
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.11
_cell_measurement_theta_min      2.43
_cell_volume                     2808.5(2)
_computing_cell_refinement       'Bruker SAINT-PLUS'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT-PLUS'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w 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  0.0332
_diffrn_reflns_av_sigmaI/netI    0.0588
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            24545
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.41
_exptl_absorpt_coefficient_mu    6.589
_exptl_absorpt_correction_T_max  0.4187
_exptl_absorpt_correction_T_min  0.3524
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.357
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1868
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         2.299
_refine_diff_density_min         -1.236
_refine_diff_density_rms         0.385
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     534
_refine_ls_number_reflns         12081
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0329
_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^)+(0.0494P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0745
_refine_ls_wR_factor_ref         0.1020
_reflns_number_gt                8639
_reflns_number_total             12081
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce26664d.txt
_cod_data_source_block           complex2
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        2808.4(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7209144