A Neutral Triangular Supramolecule Formed by Mo24+ Units
F. Albert Cotton; Chun Lin; Carlos A. Murillo; Inorganic Chemistry 40 (2001) 575–577; doi:10.1021/ic000963z

data_4319209
_publ_section_title
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 A Neutral Triangular Supramolecule Formed by Mo24+ Units
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              575
_journal_page_last               577
_journal_paper_doi               10.1021/ic000963z
_journal_volume                  40
_journal_year                    2001
_chemical_formula_moiety
'[Mo2(DAniF)2]3[trans-1,4-O2CC6H10CO2]3.(4.9CH2Cl2)'
_chemical_formula_sum            'C118.9 H129.8 Cl9.8 Mo6 N12 O24'
_chemical_formula_weight         3034.00
_chemical_name_systematic
; 
 ? 
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 93.273(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   34.412(3)
_cell_length_b                   34.012(3)
_cell_length_c                   22.489(2)
_cell_measurement_reflns_used    6132
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      23.27
_cell_measurement_theta_min      2.17
_cell_volume                     26279(4)
_computing_cell_refinement       Saint
_computing_data_collection       SMART
_computing_data_reduction        Saint
_computing_molecular_graphics    'XP (Siemens, 1990)'
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measurement_device       'Bruker SMART area detector'
_diffrn_measurement_method       'Ellipsoid-mask fitting'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1500
_diffrn_reflns_av_sigmaI/netI    0.1223
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            56596
_diffrn_reflns_theta_max         23.31
_diffrn_reflns_theta_min         1.50
_diffrn_standards_number         'none (area detector data)'
_exptl_absorpt_coefficient_mu    0.825
_exptl_absorpt_correction_T_max  0.950
_exptl_absorpt_correction_T_min  0.715
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not meausred'
_exptl_crystal_description       plate
_exptl_crystal_F_000             12302
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.07
_refine_diff_density_max         3.377
_refine_diff_density_min         -1.292
_refine_diff_density_rms         0.207
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.245
_refine_ls_goodness_of_fit_obs   1.308
_refine_ls_matrix_type           full
_refine_ls_number_parameters     851
_refine_ls_number_reflns         18692
_refine_ls_number_restraints     63
_refine_ls_restrained_S_all      1.272
_refine_ls_restrained_S_obs      1.304
_refine_ls_R_factor_all          0.2200
_refine_ls_R_factor_obs          0.1406
_refine_ls_shift/esd_max         0.022
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0127P)^2^+2489.7012P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3665
_refine_ls_wR_factor_obs         0.2908
_reflns_number_observed          11193
_reflns_number_total             18832
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic000963z.cif
_cod_data_source_block           compd_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0127P)^2^+2489.7012P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0127P)^2^+2489.7012P] where
P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C118.90 H129.80 Cl9.80 Mo6 N12 O24'
_cod_database_code               4319209