An Alkoxo-Hydroxo-Bridged Octanuclear Copper(II) Complex with a Hydrophobic Exterior and a Hydrophilic Metallamacrobicyclic Core Showing Selective Hydrogen-Bonding Interactions
Kannappan Geetha; Munirathinam Nethaji; Akhil R. Chakravarty; Inorganic Chemistry 36 (1997) 6134–6137; doi:10.1021/ic970487l

data_4323723
_publ_section_title
;
 An Alkoxo-Hydroxo-Bridged Octanuclear Copper(II) Complex with a
 Hydrophobic Exterior and a Hydrophilic Metallamacrobicyclic Core Showing
 Selective Hydrogen-Bonding Interactions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6134
_journal_page_last               6137
_journal_paper_doi               10.1021/ic970487l
_journal_volume                  36
_journal_year                    1997
_chemical_compound_source        Synthesis
_chemical_formula_structural     '[Cu8L4(OH)3](ClO4).3H2O.C7H12'
_chemical_formula_sum            'C59 H97 Cl Cu8 N8 O22'
_chemical_formula_weight         1814.22
_chemical_name_common
'tetrakis(schiff base)tris(hydroxo)octacopper(II) perchlorate.3H2O.C7H12'
_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
_cell_angle_alpha                74.73(2)
_cell_angle_beta                 84.73(2)
_cell_angle_gamma                69.42(3)
_cell_formula_units_Z            2
_cell_length_a                   12.202(5)
_cell_length_b                   14.852(4)
_cell_length_c                   23.362(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      25
_cell_measurement_theta_min      1
_cell_volume                     3824(2)
_computing_cell_refinement       local
_computing_data_collection       ENRAF-NONIUS
_computing_data_reduction        local
_computing_molecular_graphics    'ORTEP II'
_computing_publication_material  'SHELXL93 ; PARST '
_computing_structure_refinement  SHELXL-93
_computing_structure_solution    SHELXS-86
_diffrn_ambient_temperature      294
_diffrn_measurement_device       'Enraf-Nonius CAD4 diffractometer'
_diffrn_measurement_method       w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0569
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            13441
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.51
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time  3600
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.287
_exptl_absorpt_correction_T_max  1.045
_exptl_absorpt_correction_T_min  0.963
_exptl_absorpt_correction_type   DIFABS
_exptl_crystal_colour            'greenish block'
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1864
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.18
_refine_diff_density_max         .987
_refine_diff_density_min         -.656
_refine_diff_density_rms         .100
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.067
_refine_ls_goodness_of_fit_obs   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     859
_refine_ls_number_reflns         13427
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.075
_refine_ls_restrained_S_obs      1.073
_refine_ls_R_factor_all          0.1086
_refine_ls_R_factor_obs          0.0577
_refine_ls_shift/esd_max         8.556
_refine_ls_shift/esd_mean        0.417
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[s^2^(Fo^2^)+( 0.0831P)^2^+8.9284P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1777
_refine_ls_wR_factor_obs         0.1391
_reflns_number_observed          8528
_reflns_number_total             13441
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic970487l.cif
_cod_data_source_block           octanuclear_copper(II)_complex
_cod_depositor_comments
;
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 'calc w=1/[s^2^(Fo^2^)+(
0.0831P)^2^+8.9284P] where P=(Fo^2^+2Fc^2^)/3' 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^2^)+( 0.0831P)^2^+8.9284P] where
P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3823.3(20)
_cod_database_code               4323723