Exchange-coupled oxygen- and sulfur-bridged cyclopentadienyl-manganese(II) cages.
Smith, Charlene A.; Tuna, Floriana; Bodensteiner, Michael; Helliwell, Madeleine; Collison, David; Layfield, Richard A.; Dalton transactions (Cambridge, England : 2003) 42 (2013) 71–74; doi:10.1039/c2dt32262e

data_7020869
_publ_section_title
;
 Exchange-coupled oxygen- and sulfur-bridged
 cyclopentadienyl-manganese(II) cages.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              71
_journal_page_last               74
_journal_paper_doi               10.1039/c2dt32262e
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C82 H70 Mn3 O4 Si4, 1.5(C7 H8)'
_chemical_formula_sum            'C92.5 H82 Mn3 O4 Si4'
_chemical_formula_weight         1534.76
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.221(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.632(4)
_cell_length_b                   26.084(8)
_cell_length_c                   20.375(6)
_cell_measurement_reflns_used    834
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      16.27
_cell_measurement_theta_min      2.37
_cell_volume                     7755(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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.3053
_diffrn_reflns_av_sigmaI/netI    0.4630
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            46182
_diffrn_reflns_theta_full        23.26
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    0.595
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             3200
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.785
_refine_diff_density_min         -0.477
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       0.00045(7)
_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_ref   0.749
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     740
_refine_ls_number_reflns         11108
_refine_ls_number_restraints     681
_refine_ls_restrained_S_all      0.754
_refine_ls_R_factor_all          0.2669
_refine_ls_R_factor_gt           0.0777
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
w=1/[\s^2^(Fo^2^)+(0.0491P)^2^]
where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1479
_refine_ls_wR_factor_ref         0.1899
_reflns_number_gt                2654
_reflns_number_total             11108
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt32262e.txt
_cod_data_source_block           mnmb
_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 
;
_cod_original_sg_symbol_Hall     -P2yn
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_original_formula_sum        'C92.50 H82 Mn3 O4 Si4'
_cod_database_code               7020869