Helical Figure-of-Eight Loop Dicopper(I) Compounds: Syntheses, Structures, and Dynamics
Peter Comba; Andreas Fath; Trevor W. Hambley; Andreas Kühner; David T. Richens; Annette Vielfort; Inorganic Chemistry 37 (1998) 4389–4401; doi:10.1021/ic980216q

data_4322960
_publ_section_title
;
 Helical Figure-of-Eight Loop Dicopper(I) Compounds: Syntheses,
 Structures, and Dynamics
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4389
_journal_page_last               4401
_journal_paper_doi               10.1021/ic980216q
_journal_volume                  37
_journal_year                    1998
_chemical_compound_source        -
_chemical_formula_analytical     -
_chemical_formula_moiety         -
_chemical_formula_structural     -
_chemical_formula_sum            'C32 H54 Cl2 Cu2 N4 O17 S4'
_chemical_formula_weight         1092.88
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             'Fri Nov 17 13:55:20 1995'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                91.45(2)
_cell_angle_beta                 93.87(2)
_cell_angle_gamma                78.85(1)
_cell_formula_units_Z            2
_cell_length_a                   12.582(2)
_cell_length_b                   21.997(4)
_cell_length_c                   7.772(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294.2
_cell_measurement_theta_max      107.8
_cell_measurement_theta_min      97.2
_cell_volume                     2105.4(7)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    SHELXS-86
_diffrn_ambient_temperature      294.2
_diffrn_measurement_device       AFC7R
_diffrn_measurement_method       'omega/2-theta scans'
_diffrn_orient_matrix_UB_11      0.02416
_diffrn_orient_matrix_UB_12      -0.04598
_diffrn_orient_matrix_UB_13      0.00681
_diffrn_orient_matrix_UB_21      -0.01623
_diffrn_orient_matrix_UB_22      0.00165
_diffrn_orient_matrix_UB_23      0.12442
_diffrn_orient_matrix_UB_31      -0.07577
_diffrn_orient_matrix_UB_32      -0.00548
_diffrn_orient_matrix_UB_33      -0.03329
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           CuKalpha
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  1.97
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            6583
_diffrn_reflns_theta_max         60.00
_diffrn_standards_decay_%        5.48
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.767
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.598
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   psi-scan
_exptl_crystal_colour            clear
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needles
_exptl_crystal_F_000             1132
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.71
_refine_diff_density_min         -0.53
_refine_ls_extinction_coef       3.44073
_refine_ls_extinction_method     Zachariasen_type_2_Gaussian_isotropic
_refine_ls_goodness_of_fit_obs   4.376
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     554
_refine_ls_number_reflns         4749
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0619
_refine_ls_shift/esd_max         0.3290
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0685
_reflns_number_observed          4749
_reflns_number_total             6251
_reflns_observed_criterion       3.00
_cod_data_source_file            ic980216q_1.cif
_cod_data_source_block           bmh9
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value '-' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C32 H54 Cl2 Cu2 N4 O17 S4 '
_cod_database_code               4322960