Probing copper halide supramolecular arrays of a ditopic ligand with complexes of a monotopic analogue
Caradoc-Davies, Paula L.; Gregory, Duncan H.; Hanton, Lyall R.; Turnbull, Julia M.; Journal of the Chemical Society, Dalton Transactions  (2002) 1574–1580; doi:10.1039/b111176k

data_1100683
_publ_section_title
;
 Probing copper halide supramolecular arrays of a ditopic ligand with
 complexes of a monotopic analogue
;
_journal_coden_ASTM              JCSDAA
_journal_issue                   8
_journal_name_full
;
 Journal of the Chemical Society, Dalton Transactions
;
_journal_page_first              1574
_journal_page_last               1580
_journal_paper_doi               10.1039/b111176k
_journal_year                    2002
_chemical_formula_sum            'C22 H24 Cl4 Cu2 N6 S2'
_chemical_formula_weight         705.47
_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                86.02(3)
_cell_angle_beta                 77.61(3)
_cell_angle_gamma                71.18(3)
_cell_formula_units_Z            1
_cell_length_a                   7.735(2)
_cell_length_b                   7.989(2)
_cell_length_c                   11.949(2)
_cell_measurement_reflns_used    1381
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      25.96
_cell_measurement_theta_min      2.84
_cell_volume                     682.6(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.515
_diffrn_measured_fraction_theta_max 0.515
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       '\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  0.0533
_diffrn_reflns_av_sigmaI/netI    0.1115
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -2
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            1768
_diffrn_reflns_theta_full        25.96
_diffrn_reflns_theta_max         25.96
_diffrn_reflns_theta_min         2.84
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    2.127
_exptl_absorpt_correction_T_max  0.9184
_exptl_absorpt_correction_T_min  0.07081
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (sheldrick 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.716
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       plate
_exptl_crystal_F_000             356
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.162
_refine_diff_density_min         -1.109
_refine_diff_density_rms         0.290
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.892
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         1381
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.868
_refine_ls_R_factor_all          0.1950
_refine_ls_R_factor_gt           0.1773
_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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4681
_refine_ls_wR_factor_ref         0.4752
_reflns_number_gt                1138
_reflns_number_total             1381
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b111176k.txt
_cod_data_source_block           anti-Cu2Cl4L
_cod_depositor_comments
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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 1527 2010-12-29 10:47:43Z saulius 
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_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1100683