New Routes to High Nuclearity Clusters: Fluoride-Based Octametallic and Tridecametallic Clusters of Manganese
Leigh F. Jones; Euan K. Brechin; David Collison; James Raftery; Simon J. Teat; Inorganic Chemistry 42 (2003) 6971–6973; doi:10.1021/ic034979b

data_4312444
_publ_contact_author_address
; 
Department of Chemistry 
University of Manchester 
Manchester M13 9PL 
England  UK 
;
_publ_contact_author_email       jrtest@spec.ch.man.ac.uk
_publ_contact_author_fax         44(161)275-4734
_publ_contact_author_name        'Raftery, James'
_publ_contact_author_phone       44(161)275-4700
_publ_section_title
;
 New Routes to High Nuclearity Clusters: Fluoride-Based Octametallic and
 Tridecametallic Clusters of Manganese
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6971
_journal_page_last               6973
_journal_paper_doi               10.1021/ic034979b
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C68.5 H86 F8 Mn8 N21 O17'
_chemical_formula_weight         2067.10
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.495(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   52.079(7)
_cell_length_b                   15.469(2)
_cell_length_c                   24.016(3)
_cell_measurement_reflns_used    6337
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.274
_cell_measurement_theta_min      2.278
_cell_volume                     19341(4)
_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      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.1355
_diffrn_reflns_av_sigmaI/netI    0.2504
_diffrn_reflns_limit_h_max       61
_diffrn_reflns_limit_h_min       -65
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            109583
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.37
_exptl_absorpt_coefficient_mu    1.091
_exptl_absorpt_correction_T_max  0.9785
_exptl_absorpt_correction_T_min  0.6694
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             8416
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.078
_refine_diff_density_min         -0.742
_refine_diff_density_rms         0.174
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.828
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1037
_refine_ls_number_reflns         39375
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.828
_refine_ls_R_factor_all          0.2409
_refine_ls_R_factor_gt           0.0731
_refine_ls_shift/su_max          0.840
_refine_ls_shift/su_mean         0.086
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1037P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2031
_refine_ls_wR_factor_ref         0.2575
_reflns_number_gt                10703
_reflns_number_total             39375
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034979bsi20030818_045854.cif
_cod_data_source_block           s1477n2f
_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 
;
_cod_original_formula_sum        'C68.50 H86 F8 Mn8 N21 O17'
_cod_database_code               4312444