Co-ordination chemistry of CuI with 1,3,5-tris[bis(pyridin-2-ylmethyl)aminomethyl]-2,4,6-triethylbenzene, a conformationally constrained trinucleating ligand
Walsdorff, Christian; Park, Sunyoung; Kim, Jeongho; Heo, Jungseok; Park, Ki-Min; Oh, Jinho; Kim, Kimoon; Journal of the Chemical Society, Dalton Transactions  (1999) 923–; doi:10.1039/a809179j

data_7027191
_publ_section_title
;
 Co-ordination chemistry of CuI with
 1,3,5-tris[bis(pyridin-2-ylmethyl)aminomethyl]-2,4,6-triethylbenzene, a
 conformationally constrained trinucleating ligand
;
_journal_issue                   6
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              923
_journal_paper_doi               10.1039/a809179j
_journal_year                    1999
_chemical_formula_sum            'C53 H61 Cl8 Cu3 N9 O12'
_chemical_formula_weight         1490.33
_chemical_name_common            '[LCu3Cl(ClO4)2]ClO4-2CH2Cl2'
_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                65.8710(10)
_cell_angle_beta                 83.2570(10)
_cell_angle_gamma                88.6970(10)
_cell_formula_units_Z            2
_cell_length_a                   13.7370(3)
_cell_length_b                   14.5407(3)
_cell_length_c                   16.7511(3)
_cell_measurement_reflns_used    12319
_cell_measurement_temperature    188(2)
_cell_measurement_theta_max      24.18
_cell_measurement_theta_min      1.89
_cell_volume                     3031.31(11)
_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    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      188(2)
_diffrn_measured_fraction_theta_full 0.937
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0220
_diffrn_reflns_av_sigmaI/netI    0.0392
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            12319
_diffrn_reflns_theta_full        24.18
_diffrn_reflns_theta_max         24.18
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    1.463
_exptl_absorpt_correction_T_min  0.810776
_exptl_absorpt_correction_type   'Semi-empirical from psi-scans (SADABS)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.633
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1522
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.548
_refine_diff_density_min         -0.762
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     794
_refine_ls_number_reflns         9110
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.138
_refine_ls_R_factor_all          0.0698
_refine_ls_R_factor_gt           0.0529
_refine_ls_shift/su_max          0.105
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0377P)^2^+11.9372P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1200
_refine_ls_wR_factor_ref         0.1335
_reflns_number_gt                7516
_reflns_number_total             9110
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            809179jsup1.cif
_cod_data_source_block           4
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7027191