Heterobimetallic Molecular Cages for the Deposition of Cu/Ti and Cu/Zn Mixed-Metal Oxides
Mazhar Hamid; Asif A. Tahir; Muhammad Mazhar; Matthias Zeller; Allen D. Hunter; Inorganic Chemistry 46 (2007) 4120–4127; doi:10.1021/ic0624470

data_4307955
_publ_contact_author_address
;Department of Chemistry
Quaid-I-Azam University
Islamaba 45320
Pakistan
;
_publ_contact_author_email       mazharhamid@yahoo.com
_publ_contact_author_name        'Mazhar Hamid'
_publ_contact_author_phone       +92-333-5111586
_publ_section_title
;
Heterobimetallic Molecular Cages for the Deposition of Cu/Ti and Cu/Zn
Mixed-Metal Oxides
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4120
_journal_page_last               4127
_journal_paper_doi               10.1021/ic0624470
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety
'C42 H87 Cu6 N6 O31 Ti4, C7 H8, 0.5(C7 H8), (H2 O)'
_chemical_formula_sum            'C52.5 H101 Cu6 N6 O32 Ti4'
_chemical_formula_weight         1901.23
_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                74.618(2)
_cell_angle_beta                 84.485(2)
_cell_angle_gamma                72.854(2)
_cell_formula_units_Z            2
_cell_length_a                   12.3480(16)
_cell_length_b                   13.8837(18)
_cell_length_c                   24.831(3)
_cell_measurement_reflns_used    9822
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      30.56
_cell_measurement_theta_min      2.40
_cell_volume                     3921.3(9)
_computing_cell_refinement       'SAINT+ 6.45 (Bruker, 2003)'
_computing_data_collection       'SMART 5.630 (Bruker, 1997-2002)'
_computing_data_reduction        'SAINT+ 6.45'
_computing_molecular_graphics    'SHELXTL 6.10'
_computing_publication_material  'SHELXTL 6.10'
_computing_structure_refinement  'SHELXTL 6.10'
_computing_structure_solution    'SHELXTL 6.10 (Bruker, 2000)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker AXS SMART APEX CCD diffractometer'
_diffrn_measurement_method       '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  0.0281
_diffrn_reflns_av_sigmaI/netI    0.0418
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            33679
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.58
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.058
_exptl_absorpt_correction_T_max  0.663
_exptl_absorpt_correction_T_min  0.440
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS in SAINT+; Bruker, 2003)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.416
_refine_diff_density_min         -1.038
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.226
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     924
_refine_ls_number_reflns         15985
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.226
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0661
_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^)+(0.0332P)^2^+36.9733P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1573
_refine_ls_wR_factor_ref         0.1618
_reflns_number_gt                13604
_reflns_number_total             15985
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0624470-file001.cif
_cod_data_source_block           05mz087m
_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_original_formula_sum        'C52.50 H101 Cu6 N6 O32 Ti4'
_cod_database_code               4307955