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_7103010
_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_formula_sum            'C78.5 H158 Cr7 F12 N3 O24.5'
_chemical_formula_weight         2128.08
_chemical_name_systematic
;
?
;
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.509(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   27.106(2)
_cell_length_b                   32.551(3)
_cell_length_c                   27.3129(19)
_cell_measurement_reflns_used    85203
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.0000
_cell_measurement_theta_min      2.5704
_cell_volume                     24054(3)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.12 beta (release 06.11.2003 CrysAlis171 VC++)
(compiled Nov 6 2003,09:43:27)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.12 beta (release 06.11.2003 CrysAlis171 VC++)
(compiled Nov 6 2003,09:43:27)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.12 beta (release 06.11.2003 CrysAlis171 VC++)
(compiled Nov 6 2003,09:43:27)
;
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3367
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Oxford Diffraction XCalibur 2'
_diffrn_measurement_method       'phi and omega'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0931
_diffrn_reflns_av_sigmaI/netI    0.1084
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            85203
_diffrn_reflns_theta_full        18.93
_diffrn_reflns_theta_max         18.93
_diffrn_reflns_theta_min         2.65
_exptl_absorpt_coefficient_mu    0.683
_exptl_absorpt_correction_T_max  0.89832
_exptl_absorpt_correction_T_min  0.69990
_exptl_absorpt_correction_type   'numeric analytical'
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.23 beta (release 19.07.2004 CrysAlis171 .NET)
(compiled Jul 19 2004,21:00:49)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
;
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.175
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prismatic
_exptl_crystal_F_000             8972
_exptl_crystal_size_max          0.33273
_exptl_crystal_size_mid          0.16541
_exptl_crystal_size_min          0.03622
_refine_diff_density_max         1.304
_refine_diff_density_min         -0.658
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2417
_refine_ls_number_reflns         19021
_refine_ls_number_restraints     6397
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.1641
_refine_ls_R_factor_gt           0.0986
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2820
_refine_ls_wR_factor_ref         0.3243
_reflns_number_gt                10288
_reflns_number_total             19021
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b718282a.txt
_cod_data_source_block           orepw35p21nprof
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_original_formula_sum        'C78.50 H158 Cr7 F12 N3 O24.50'
_cod_database_code               7103010