Barrel- and Crown-Shaped Dodecanuclear Copper(II) Cages Built from Phosphonate, Pyrazole, and Hydroxide Ligands
Vadapalli Chandrasekhar; Loganathan Nagarajan; Rodolphe Clérac; Surajit Ghosh; Tapas Senapati; Sandeep Verma; Inorganic Chemistry 47 (2008) 5347–5354; doi:10.1021/ic800509f

data_4305140
_publ_contact_author_address
;
Department of Chemistry
Indian Institute of Technology Kanpur
Kanpur-208 016
India
;
_publ_contact_author_email       vc@iitk.ac.in
_publ_contact_author_name        'Prof. V. Chandrasekhar'
_publ_section_title
;
Barrel- and Crown-Shaped Dodecanuclear Copper(II) Cages Built from
Phosphonate, Pyrazole, and Hydroxide Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5347
_journal_page_last               5354
_journal_paper_doi               10.1021/ic800509f
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C69 H124 Cu12 N20 O21 P4'
_chemical_formula_sum            'C69 H124 Cu12 N20 O21 P4'
_chemical_formula_weight         2456.24
_chemical_name_common            'metal phosphonate'
_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                95.156(5)
_cell_angle_beta                 97.146(5)
_cell_angle_gamma                108.988(4)
_cell_formula_units_Z            2
_cell_length_a                   16.0202(8)
_cell_length_b                   16.4860(7)
_cell_length_c                   20.6953(15)
_cell_measurement_temperature    153(2)
_cell_volume                     5078.5(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0546
_diffrn_reflns_av_sigmaI/netI    0.3768
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            28514
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.20
_diffrn_standards_decay_%        0.0000
_exptl_absorpt_coefficient_mu    2.589
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2508
_exptl_crystal_size_max          0.066
_exptl_crystal_size_mid          0.035
_exptl_crystal_size_min          0.019
_refine_diff_density_max         0.983
_refine_diff_density_min         -0.505
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.678
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1165
_refine_ls_number_reflns         17401
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.678
_refine_ls_R_factor_all          0.1485
_refine_ls_R_factor_gt           0.0551
_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^)+(0.0488P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1041
_refine_ls_wR_factor_ref         0.1147
_reflns_number_gt                5743
_reflns_number_total             17401
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800509f-file003.cif
_cod_data_source_block           Cu12DMPZ
_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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4305140