The designed ‘self-assembly’ of a three-dimensional molecule containing six quadruply-bonded Mo24+ units
Albert Cotton, F.; Daniels, Lee M.; Lin, Chun; Murillo, Carlos A.; Murillo, Carlos A.; Chemical Communications  (1999) 841–; doi:10.1039/a901645g

data_7115248
_publ_section_title
;
 The designed &#x2018;self-assembly&#x2019; of a three-dimensional
 molecule containing six quadruply-bonded Mo24+ units
;
_journal_issue                   9
_journal_name_full               'Chemical Communications'
_journal_page_first              841
_journal_paper_doi               10.1039/a901645g
_journal_year                    1999
_chemical_formula_moiety
'[Mo2(DAniF)2]6[1,3,5-Ph(COO)3]4(22.1CH3CN)(2.3CH2CL2)'
_chemical_formula_sum            'C262.5 H262.9 Cl4.6 Mo12 N46.1 O48'
_chemical_formula_weight         6145.84
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.71(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   29.825(3)
_cell_length_b                   27.377(2)
_cell_length_c                   38.248(3)
_cell_measurement_reflns_used    232
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      20.8
_cell_measurement_theta_min      6.9
_cell_volume                     28809(5)
_computing_cell_refinement       MADNES
_computing_data_collection       MADNES
_computing_data_reduction        PROCOR
_computing_molecular_graphics    'XP (Siemens, 1990)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.398
_diffrn_measured_fraction_theta_max 0.398
_diffrn_measurement_device       'Nonius FAST area detector'
_diffrn_measurement_method       'Ellipsoid-mask fitting'
_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  0.0465
_diffrn_reflns_av_sigmaI/netI    0.0422
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            34640
_diffrn_reflns_theta_full        21.37
_diffrn_reflns_theta_max         21.37
_diffrn_reflns_theta_min         1.76
_diffrn_standards_number         'None (area detector data)'
_exptl_absorpt_coefficient_mu    0.622
_exptl_absorpt_correction_T_max  0.879
_exptl_absorpt_correction_T_min  0.726
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             12507
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.043
_refine_diff_density_min         -0.854
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1190
_refine_ls_number_reflns         13285
_refine_ls_number_restraints     180
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.1231
_refine_ls_R_factor_obs          0.0976
_refine_ls_shift/esd_max         0.017
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0697P)^2^+1310.9772P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2406
_refine_ls_wR_factor_obs         0.2174
_reflns_number_total             13285
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            901645g.txt
_cod_data_source_block           comd_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0697P)^2^+1310.9772P] 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^)+(0.0697P)^2^+1310.9772P] where
P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        28809(4)
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C262.50 H262.90 Cl4.60 Mo12 N46.10 O48'
_cod_database_code               7115248
_reflns_number_obs               10797