Trinuclear Copper(II) Endomacrocyclic Complex with a New Nonaazamacrocyclic Ligand Showing a Trapped Perchlorate Anion
Fernández-Fernández, M. del Carmen; Bastida, Rufina; Macías, Alejandro; Pérez-Lourido, Paulo; Valencia, Laura; Crystal Growth & Design 8 (2008) 3924–; doi:10.1021/cg800758d

data_4503868
_publ_section_title
;
 Trinuclear Copper(II) Endomacrocyclic Complex with a New
 Nonaazamacrocyclic Ligand Showing a Trapped Perchlorate Anion
;
_journal_issue                   11
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              3924
_journal_paper_doi               10.1021/cg800758d
_journal_volume                  8
_journal_year                    2008
_chemical_formula_sum            'C57 H81 Cl6 Cu3 N15 O27'
_chemical_formula_weight         1811.69
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   30.238(5)
_cell_length_b                   12.8652(12)
_cell_length_c                   39.247(3)
_cell_measurement_temperature    293(2)
_cell_volume                     15268(3)
_computing_cell_refinement       'HKL Scalepack (Otwinowski Minor 1997)'
_computing_data_collection       'Nonius Collect - HKL2000'
_computing_data_reduction        'HKL Denzo and Scalepack'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'DIRDIF99 (Beurskens et al., 1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'FR591-KappaCCD2000 Bruker Nonius'
_diffrn_measurement_method       'omega/phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0705
_diffrn_reflns_av_sigmaI/netI    0.0252
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            157426
_diffrn_reflns_theta_full        68.38
_diffrn_reflns_theta_max         68.38
_diffrn_reflns_theta_min         2.25
_exptl_absorpt_coefficient_mu    3.659
_exptl_absorpt_correction_T_max  0.7584
_exptl_absorpt_correction_T_min  0.6098
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   Sortav
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             7464
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.070
_refine_diff_density_min         -1.145
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     979
_refine_ls_number_reflns         13972
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.0764
_refine_ls_R_factor_gt           0.0636
_refine_ls_shift/su_max          0.184
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0959P)^2^+44.6320P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1662
_refine_ls_wR_factor_ref         0.1781
_reflns_number_gt                11132
_reflns_number_total             13972
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg800758d_si_001.cif
_cod_data_source_block           2004ba18
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' 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_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_symmetry_cell_setting' tag value 'Orthorrombic' was replaced with
'orthorhombic' value as specified in the replacement file
'/home/robertas/cod-tools/perl-scripts/inputs/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               4503868