Synthesis and structure of cuboctahedral and anticuboctahedral cages containing 12 quadruply bonded dimolybdenum units.
Ke, Yanxiong; Collins, David J.; Zhou, Hong-Cai; Inorganic chemistry 44 (2005) 4154–4156; doi:10.1021/ic050460z

data_4340436
_publ_section_title
;
 Synthesis and structure of cuboctahedral and anticuboctahedral cages
 containing 12 quadruply bonded dimolybdenum units.
;
_journal_issue                   12
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4154
_journal_page_last               4156
_journal_paper_doi               10.1021/ic050460z
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety
'Cu24 24(C12 H12 O4) 12(C5 H5 N) 12(C H3 O) (H2 O)'
_chemical_formula_sum            'C360 H386 Cu24 N12 O109'
_chemical_formula_weight         8149.77
_chemical_melting_point          ?
_chemical_name_common            none
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           136
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4n 2n'
_symmetry_space_group_name_H-M   'P 42/m n m'
_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            2
_cell_length_a                   28.4962(5)
_cell_length_b                   28.4962(5)
_cell_length_c                   42.1861(16)
_cell_measurement_reflns_used    8380
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.43
_cell_measurement_theta_min      2.24
_cell_volume                     34256.5(16)
_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  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD 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  0.0799
_diffrn_reflns_av_sigmaI/netI    0.0441
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            200545
_diffrn_reflns_theta_full        25.39
_diffrn_reflns_theta_max         25.39
_diffrn_reflns_theta_min         0.86
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    0.773
_exptl_absorpt_correction_T_max  0.758
_exptl_absorpt_correction_T_min  0.680
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   sadas
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    0.790
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             8396
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.36
_refine_diff_density_max         1.821
_refine_diff_density_min         -0.760
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     626
_refine_ls_number_reflns         16463
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0937
_refine_ls_R_factor_gt           0.0701
_refine_ls_shift/su_max          2.598
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1415P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2041
_refine_ls_wR_factor_ref         0.2169
_reflns_number_gt                11608
_reflns_number_total             16463
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050460zsi20050328_065938.cif
_cod_data_source_block           xamd368s
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_symmetry_cell_setting' value
'Tetragonal' changed to 'tetragonal' according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

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 
;
_cod_original_sg_symbol_H-M      P4(2)/mnm
_cod_database_code               4340436