Supramolecular Assemblies of Trinuclear Triangular Copper(II) Secondary Building Units through Hydrogen Bonds. Generation of Different Metal-Organic Frameworks, Valuable Catalysts for Peroxidative Oxidation of Alkanes
Corrado Di Nicola; Yauhen Yu. Karabach; Alexander M. Kirillov; Magda Monari; Luciano Pandolfo; Claudio Pettinari; Armando J. L. Pombeiro; Inorganic Chemistry 46 (2007) 221–230; doi:10.1021/ic061595n

data_4307090
_publ_section_title
;
Supramolecular Assemblies of Trinuclear Triangular Copper(II) Secondary
Building Units through Hydrogen Bonds. Generation of Different
Metal-Organic Frameworks, Valuable Catalysts for Peroxidative Oxidation
of Alkanes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              221
_journal_page_last               230
_journal_paper_doi               10.1021/ic061595n
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C15 H24 Cu3 N6 O7'
_chemical_formula_weight         591.02
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 98.289(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   28.3701(14)
_cell_length_b                   5.4570(2)
_cell_length_c                   28.1226(13)
_cell_measurement_temperature    293(2)
_cell_volume                     4308.3(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT+'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 2003)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-97 (Giacovazzo, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART 2000 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  0.0967
_diffrn_reflns_av_sigmaI/netI    0.0781
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            27068
_diffrn_reflns_theta_full        30.07
_diffrn_reflns_theta_max         30.07
_diffrn_reflns_theta_min         1.45
_exptl_absorpt_coefficient_mu    2.984
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.70
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.822
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2392
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.883
_refine_diff_density_min         -1.394
_refine_diff_density_rms         0.265
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         6317
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.0999
_refine_ls_R_factor_gt           0.0541
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0748P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1251
_refine_ls_wR_factor_ref         0.1456
_reflns_number_gt                3878
_reflns_number_total             6317
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061595nsi20060823_055331_1.cif
_cod_data_source_block           comp-1b
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_database_code               4307090