Monomeric, trimeric and polymeric assemblies of dicopper(ii) complexes of a triazolate-containing Schiff-base macrocycleElectronic supplementary information (ESI) available: Geometric data for complexes 1?6. See http://www.rsc.org/suppdata/dt/b3/b304658c/
Depree, Craig V.; Beckmann, Udo; Heslop, Katie; Brooker, Sally; Dalton Transactions  (2003) 3071–; doi:10.1039/b304658c

data_7013124
_publ_section_title
;
 Monomeric, trimeric and polymeric assemblies of dicopper(ii) complexes
 of a triazolate-containing Schiff-base macrocycleElectronic
 supplementary information (ESI) available: Geometric data for
 complexes 1?6. See http://www.rsc.org/suppdata/dt/b3/b304658c/
;
_journal_issue                   15
_journal_name_full               'Dalton Transactions'
_journal_page_first              3071
_journal_paper_doi               10.1039/b304658c
_journal_year                    2003
_chemical_formula_sum            'C38 H50 Cl2 Cu4 N22 O9 S2'
_chemical_formula_weight         1348.18
_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           SHELXL-97
_cell_angle_alpha                102.925(4)
_cell_angle_beta                 96.256(4)
_cell_angle_gamma                112.461(4)
_cell_formula_units_Z            2
_cell_length_a                   12.203(3)
_cell_length_b                   15.172(4)
_cell_length_c                   15.802(4)
_cell_measurement_temperature    168(2)
_cell_volume                     2573.1(11)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_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    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      168(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker P4'
_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  0.0196
_diffrn_reflns_av_sigmaI/netI    0.0209
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            28660
_diffrn_reflns_theta_full        26.43
_diffrn_reflns_theta_max         26.43
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    1.891
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.740
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1372
_exptl_crystal_size_max          .8
_exptl_crystal_size_mid          .5
_exptl_crystal_size_min          .4
_refine_diff_density_max         3.700
_refine_diff_density_min         -1.231
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     711
_refine_ls_number_reflns         10278
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0382
_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^)+(0.0605P)^2^+5.1108P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1062
_refine_ls_wR_factor_ref         0.1099
_reflns_number_gt                8911
_reflns_number_total             10278
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b304658c.txt
_cod_data_source_block           cutd
_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 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'multiscan' changed to
'multi-scan' 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 
;
_cod_original_cell_volume        2572.9(12)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7013124