On the option of generating novel type surfaces with multiphilic ligands within the cavity of a giant metal‒oxide based wheel type cluster: chemical reactions with well-defined nanoobjects
Müller, Achim; Das, Samar K.; Kuhlmann, Christoph; Bögge, Hartmut; Schmidtmann, Marc; Diemann, Ekkehard; Krickemeyer, Erich; Hormes, Josef; Modrow, Hartwig; Schindler, Matthias; Chemical Communications  (2001) 655–; doi:10.1039/b100362n

data_7125469
_publ_section_title
;
 On the option of generating novel type surfaces with multiphilic ligands
 within the cavity of a giant metal--oxide based wheel type cluster:
 chemical reactions with well-defined nanoobjects
;
_journal_issue                   7
_journal_name_full               'Chemical Communications'
_journal_page_first              655
_journal_paper_doi               10.1039/b100362n
_journal_year                    2001
_chemical_formula_sum            'C66 H753 Mo154 N22 Na3 O804 S22'
_chemical_formula_weight         30272.96
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 107.8860(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   36.243(2)
_cell_length_b                   42.788(2)
_cell_length_c                   31.5410(15)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    183(2)
_cell_volume                     46549(4)
_computing_cell_refinement       'Bruker AXS SAINT'
_computing_data_collection       'Bruker AXS SMART'
_computing_data_reduction        'Bruker AXS SAINT'
_computing_molecular_graphics
'Crystal Impact: DIAMOND; Bruker AXS: SHELXTL'
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      183(2)
_diffrn_measurement_device       'Bruker AXS SMART'
_diffrn_measurement_method       omega-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0717
_diffrn_reflns_av_sigmaI/netI    0.1044
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       54
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            138023
_diffrn_reflns_theta_max         27.06
_diffrn_reflns_theta_min         0.68
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    2.156
_exptl_absorpt_correction_T_max  0.4912
_exptl_absorpt_correction_T_min  0.4187
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.160
_exptl_crystal_description       unregular
_exptl_crystal_F_000             29176
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.141
_refine_diff_density_min         -1.701
_refine_diff_density_rms         0.230
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.011
_refine_ls_goodness_of_fit_obs   1.099
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1986
_refine_ls_number_reflns         50250
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.068
_refine_ls_restrained_S_obs      1.098
_refine_ls_R_factor_all          0.1517
_refine_ls_R_factor_obs          0.0654
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[s^2^(Fo^2^)+( 0.1200P)^2^+300.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2456
_refine_ls_wR_factor_obs         0.1793
_reflns_number_observed          25857
_reflns_number_total             50782
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b100362n.txt
_cod_data_source_block           nicki
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_refine_ls_weighting_scheme' value 'calc
w=1/[s^2^(Fo^2^)+( 0.1200P)^2^+300.0000P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. A new data item '_refine_ls_weighting_details'
was created with the value set to 'w=1/[s^2^(Fo^2^)+(
0.1200P)^2^+300.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 

 Corrected the value of the '_diffrn_radiation_type' data item
 after consulting the original publication.

 Antanas Vaitkus,
 2019-12-11
;
_cod_original_cell_volume        46548.6(39)
_cod_original_sg_symbol_H-M      C2/m
_cod_database_code               7125469