[Mo10S10O10(OH)10(H2O)5]: a novel decameric molecular ring showing supramolecular properties
Cadot, Emmanuel; Salignac, Bernadette; Marrot, Jérôme; Dolbecq, Anne; Sécheresse, Francis; Chemical Communications  (2000) 261–; doi:10.1039/a909024j

data_7110790
_publ_section_title
;
 [Mo10S10O10(OH)10(H2O)5]: a novel decameric molecular ring showing
 supramolecular properties
;
_journal_issue                   4
_journal_name_full               'Chemical Communications'
_journal_page_first              261
_journal_paper_doi               10.1039/a909024j
_journal_year                    2000
_chemical_formula_sum            'C71 H185 I2 Mo10 N15 O39 S10'
_chemical_formula_weight         3407.14
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 97.766(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.573(2)
_cell_length_b                   21.075(2)
_cell_length_c                   30.190(5)
_cell_measurement_reflns_used    238
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.82
_cell_measurement_theta_min      0.95
_cell_volume                     13600(3)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '\w 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  0.0563
_diffrn_reflns_av_sigmaI/netI    0.1166
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            44152
_diffrn_reflns_theta_max         29.82
_diffrn_reflns_theta_min         0.95
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.567
_exptl_absorpt_correction_T_max  0.629732
_exptl_absorpt_correction_T_min  0.545669
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, Acta Cryst. (1995) A51 33-38'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.664
_exptl_crystal_density_meas      ?
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             6856
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.415
_refine_diff_density_min         -1.761
_refine_diff_density_rms         0.150
_refine_ls_extinction_coef       0.00010(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.074
_refine_ls_goodness_of_fit_obs   1.087
_refine_ls_matrix_type           full
_refine_ls_number_parameters     855
_refine_ls_number_reflns         24073
_refine_ls_number_restraints     86
_refine_ls_restrained_S_all      1.162
_refine_ls_restrained_S_obs      1.086
_refine_ls_R_factor_all          0.1938
_refine_ls_R_factor_obs          0.0782
_refine_ls_shift/esd_max         -0.104
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0811P)^2^+122.3868P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2829
_refine_ls_wR_factor_obs         0.1790
_reflns_number_observed          12749
_reflns_number_total             29602
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            a909024jsup1.cif
_cod_data_source_block           essai
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z 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^)+(0.0811P)^2^+122.3868P] 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^)+(0.0811P)^2^+122.3868P] 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        13600.1(31)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7110790