[5]Radialene.
Mackay, Emily G.; Newton, Christopher G.; Toombs-Ruane, Henry; Lindeboom, Erik Jan; Fallon, Thomas; Willis, Anthony C.; Paddon-Row, Michael N; Sherburn, Michael S.; Journal of the American Chemical Society 137 (2015) 14653–14659; doi:10.1021/jacs.5b07445

data_4129515
_publ_section_title
;
 [5]Radialene.
;
_journal_issue                   46
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14653
_journal_page_last               14659
_journal_paper_doi               10.1021/jacs.5b07445
_journal_volume                  137
_journal_year                    2015
_chemical_compound_source        local
_chemical_formula_moiety         'C15 H8 Cl2 Fe2 O7'
_chemical_formula_sum            'C15 H8 Cl2 Fe2 O7'
_chemical_formula_weight         482.82
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             12-07-05
_audit_creation_method           CRYSTALS_ver_14.11
_audit_update_record
;
2012-07-05 - Report on C15 H8 Cl2 Fe2 O7
             by Anthony C. Willis
             for Henry Toombs-Ruane and Mick Sherburn
2012-07-05 - passes checkcif tests with minor warnings
;
_cell_angle_alpha                105.426(3)
_cell_angle_beta                 107.762(5)
_cell_angle_gamma                90.024(4)
_cell_formula_units_Z            2
_cell_length_a                   7.4527(5)
_cell_length_b                   10.5578(7)
_cell_length_c                   12.2041(8)
_cell_measurement_reflns_used    41732
_cell_measurement_temperature    200
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.6
_cell_volume                     878.06(11)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
;  
ORTEP-II (Johnson 1976) in teXsan (MSC, 1992-1997) 
;
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      200
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       ' \f and \w scans with CCD '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.054
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15834
_diffrn_reflns_theta_full        25.056
_diffrn_reflns_theta_max         27.534
_diffrn_reflns_theta_min         2.881
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.991
_exptl_absorpt_correction_T_max  0.945
_exptl_absorpt_correction_T_min  0.755
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements 
 Sortav (Blessing 1995,1997)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.826
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.32
_refine_diff_density_min         -0.83
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9884
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     260
_refine_ls_number_reflns         3989
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0488
_refine_ls_shift/su_max          0.0215168
_refine_ls_shift/su_mean         0.0012889
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.08P)^2^ + 1.52P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1317
_refine_ls_wR_factor_gt          0.1247
_refine_ls_wR_factor_ref         0.1317
_reflns_limit_h_max              9
_reflns_limit_h_min              -9
_reflns_limit_k_max              13
_reflns_limit_k_min              -13
_reflns_limit_l_max              15
_reflns_limit_l_min              0
_reflns_number_gt                3554
_reflns_number_total             3989
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   2.94
_oxford_diffrn_Wilson_scale      2.67
_oxford_refine_ls_r_factor_ref   0.0558
_oxford_refine_ls_scale          0.658(2)
_oxford_reflns_number_all        3989
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_oxford_structure_analysis_title '7051211 Compound X'
_cod_data_source_file            ja5b07445_si_002.cif
_cod_data_source_block           she1220a
_cod_original_cell_volume        878.07(11)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4129515
_iucr_refine_instruction_details_constraints
;
BLOCK 
CONT SCALE 
CONT FE   (   13 ,X'S,U'S)  UNTIL C    (   25 ) 
CONT H    (   31 ,X'S)  UNTIL H    (  112 ) 
SUMFIX ELEMENT SCALES 
END                                                                             
;
_iucr_refine_instruction_details_restraints
;
NO 
END                                                                             
;