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_4322961
_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_formula_sum            'C36 H50 Cl2 Cu2 N6 O8 S4'
_chemical_formula_weight         1020.91
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_audit_creation_date             'Mon Oct 23 10:36:37 1995'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 96.53(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.364(3)
_cell_length_b                   23.918(5)
_cell_length_c                   10.150(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294.2
_cell_measurement_theta_max      82.9
_cell_measurement_theta_min      64.4
_cell_volume                     2258.5(11)
_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    SHELXS86
_diffrn_ambient_temperature      294.2
_diffrn_measurement_device       AFC7R
_diffrn_measurement_method       'omega/2-theta scans'
_diffrn_orient_matrix_UB_11      -0.04923
_diffrn_orient_matrix_UB_12      -0.03702
_diffrn_orient_matrix_UB_13      -0.01288
_diffrn_orient_matrix_UB_21      0.09251
_diffrn_orient_matrix_UB_22      -0.01939
_diffrn_orient_matrix_UB_23      0.03043
_diffrn_orient_matrix_UB_31      -0.02394
_diffrn_orient_matrix_UB_32      0.00121
_diffrn_orient_matrix_UB_33      0.09349
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           CuKalpha
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  4.44
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3696
_diffrn_reflns_theta_max         60.05
_diffrn_standards_decay_%        -2.59
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    8.541
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.702
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   psi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plates
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         1906
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0593
_refine_ls_shift/esd_max         0.1750
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0741
_reflns_number_observed          1906
_reflns_number_total             3463
_reflns_observed_criterion       2.50
_cod_data_source_file            ic980216q_2.cif
_cod_data_source_block           twh218
_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_cell_volume        2258(1)
_cod_original_sg_symbol_H-M      'P 21/a '
_cod_original_formula_sum        'C36 H50 Cl2 Cu2 N6 O8 S4 '
_cod_database_code               4322961