Copper(I) complexes of dinucleating macrocyclic bis(dithiadiimine) ligands
Wei, Gang; Lawrance, Geoffrey A.; Richens, David T.; Hambley, Trevor W.; Turner, Peter; Journal of the Chemical Society, Dalton Transactions  (1998) 623–; doi:10.1039/a705932i

data_7028152
_publ_contact_author
;
    Geoffrey Lawrence
    University of Newcastle, Callaghan 2308 Australia
;
_publ_section_title
;
 Copper(I) complexes of dinucleating macrocyclic bis(dithiadiimine)
 ligands
;
_journal_issue                   4
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              623
_journal_paper_doi               10.1039/a705932i
_journal_year                    1998
_chemical_formula_sum            'C40.5 H46 Cl2 Cu2 N4 O11.5 S4'
_chemical_formula_weight         1099.07
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      13
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_audit_creation_date             1996-04-30
_audit_creation_method           'by teXsan v1.7'
_audit_update_record             ?
_cell_angle_alpha                90
_cell_angle_beta                 95.73(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.509(6)
_cell_length_b                   9.844(4)
_cell_length_c                   29.776(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294.2
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      18.1
_cell_volume                     2482(2)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan (MSC, 1995)'
_computing_publication_material  'teXsan (MSC, 1995)'
_computing_structure_refinement  'teXsan (MSC, 1995)'
_computing_structure_solution
;
SIR92 (Altomare, et. al. 1993)
;
_diffrn_ambient_temperature      294.2
_diffrn_measurement_device       'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      -0.00212
_diffrn_orient_matrix_UB_12      -0.10083
_diffrn_orient_matrix_UB_13      0.00397
_diffrn_orient_matrix_UB_21      0.01208
_diffrn_orient_matrix_UB_22      0.01196
_diffrn_orient_matrix_UB_23      0.03352
_diffrn_orient_matrix_UB_31      -0.11748
_diffrn_orient_matrix_UB_32      0.00305
_diffrn_orient_matrix_UB_33      -0.00001
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.05208
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            4260
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         60.14
_diffrn_reflns_theta_min         4.47
_diffrn_standards_decay_%        42.10
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.123
_exptl_absorpt_correction_T_max  0.899
_exptl_absorpt_correction_T_min  0.419
_exptl_absorpt_correction_type
;
analytical (de Meulenaer & Tompa, 1965)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1130.00
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.68
_refine_diff_density_min         -0.43
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.440
_refine_ls_goodness_of_fit_obs   3.424
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     287
_refine_ls_number_reflns         1825
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1682
_refine_ls_R_factor_obs          0.0719
_refine_ls_shift/esd_max         0.0005
_refine_ls_shift/esd_mean        0.0001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00000|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0692
_refine_ls_wR_factor_obs         0.0652
_reflns_number_observed          1825
_reflns_number_total             3959
_reflns_observed_criterion       >2.50\s(I)
_cod_data_source_file            i705932sup1.cif
_cod_data_source_block           Copper(I)
_cod_depositor_comments
;
 Correcting the GEOM_TORSION loop by removing the _geom_torsion_site_symmetry_1
 data name and adding the _geom_torsion data name.

 Antanas Vaitkus,
 2018-08-09

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' 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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00000|Fo|^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[\s^2^(Fo) + 0.00000|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2481(1)
_cod_original_sg_symbol_H-M      'P 2/n      '
_cod_original_formula_sum        'C40.50 H46 Cl2 Cu2 N4 O11.50 S4 '
_cod_database_code               7028152