Chemistry and supramolecular chemistry of chromium horseshoes.
Rancan, Marzio; Newton, Graham N; Muryn, Christopher A; Pritchard, Robin G; Timco, Grigore A; Cronin, Leroy; Winpenny, Richard E P; Chemical communications (Cambridge, England)  (2008) 1560–1562; doi:10.1039/b718282a

data_7103008
_publ_section_title
;
 Chemistry and supramolecular chemistry of chromium horseshoes.
;
_journal_issue                   13
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1560
_journal_page_last               1562
_journal_paper_doi               10.1039/b718282a
_journal_year                    2008
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C215 H402.50 Cr25 F50 N6.50 Na14 O87'
_chemical_formula_sum            'C215 H402.5 Cr25 F50 N6.5 Na14 O87'
_chemical_formula_weight         7042.79
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2008-01-10T03:18:56-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 104.1300(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   23.4569(11)
_cell_length_b                   20.8495(10)
_cell_length_c                   41.501(2)
_cell_measurement_reflns_used    20148
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      22
_cell_measurement_theta_min      2
_cell_measurement_wavelength     0.71073
_cell_volume                     19682.6(17)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      0.23369E-1
_diffrn_orient_matrix_UB_12      0.344283E-1
_diffrn_orient_matrix_UB_13      -0.7574E-2
_diffrn_orient_matrix_UB_21      -0.31172E-2
_diffrn_orient_matrix_UB_22      0.271081E-1
_diffrn_orient_matrix_UB_23      0.193734E-1
_diffrn_orient_matrix_UB_31      0.370688E-1
_diffrn_orient_matrix_UB_32      -0.194247E-1
_diffrn_orient_matrix_UB_33      0.136124E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0984
_diffrn_reflns_av_unetI/netI     0.0936
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            23133
_diffrn_reflns_theta_full        22
_diffrn_reflns_theta_max         22
_diffrn_reflns_theta_min         3.02
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    0.756
_exptl_absorpt_correction_T_max  0.949
_exptl_absorpt_correction_T_min  0.8335
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.188
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blade
_exptl_crystal_F_000             7276
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.193
_refine_diff_density_min         -0.56
_refine_diff_density_rms         0.12
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.16
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1771
_refine_ls_number_reflns         23133
_refine_ls_number_restraints     350
_refine_ls_restrained_S_all      1.163
_refine_ls_R_factor_all          0.1818
_refine_ls_R_factor_gt           0.1022
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1350P)^2^+42.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2531
_refine_ls_wR_factor_ref         0.3007
_reflns_number_gt                11616
_reflns_number_total             23133
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b718282a.txt
_cod_data_source_block           r
_cod_original_formula_sum        'C215 H402.50 Cr25 F50 N6.50 Na14 O87'
_cod_database_code               7103008