[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_4129518
_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             12-06-15
_audit_creation_method           CRYSTALS_ver_14.11
_audit_update_record
; 
2012-06-15 - Report on C15 H8 Cl2 Fe2 O7
             by Anthony C. Willis 
             for Thomas Fallon and Mick Sherburn 
2012-06-18 - passes checkcif tests with minor warnings 
;
_cell_angle_alpha                72.8865(10)
_cell_angle_beta                 88.6388(13)
_cell_angle_gamma                84.8980(13)
_cell_formula_units_Z            4
_cell_length_a                   11.7552(2)
_cell_length_b                   12.7186(3)
_cell_length_c                   12.7193(3)
_cell_measurement_reflns_used    32492
_cell_measurement_temperature    200
_cell_measurement_theta_max      30
_cell_measurement_theta_min      2.6
_cell_volume                     1810.25(7)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.041
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            48967
_diffrn_reflns_theta_full        30.045
_diffrn_reflns_theta_max         30.045
_diffrn_reflns_theta_min         2.554
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.931
_exptl_absorpt_correction_T_max  0.926
_exptl_absorpt_correction_T_min  0.778
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.771
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.91
_refine_diff_density_min         -1.01
_refine_ls_extinction_coef       46(5)
_refine_ls_extinction_method     'Larson (1970), Equation 22'
_refine_ls_goodness_of_fit_ref   0.9797
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     518
_refine_ls_number_reflns         10580
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0364
_refine_ls_shift/su_max          0.0029866
_refine_ls_shift/su_mean         0.0004735
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.03P)^2^ + 1.71P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0809
_refine_ls_wR_factor_gt          0.0701
_refine_ls_wR_factor_ref         0.0809
_reflns_limit_h_max              16
_reflns_limit_h_min              -16
_reflns_limit_k_max              17
_reflns_limit_k_min              -16
_reflns_limit_l_max              17
_reflns_limit_l_min              0
_reflns_number_gt                7691
_reflns_number_total             10580
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   2.44
_oxford_diffrn_Wilson_scale      10.23
_oxford_refine_ls_r_factor_ref   0.0631
_oxford_refine_ls_scale          0.32395(19)
_oxford_reflns_number_all        10580
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_oxford_structure_analysis_title '6151447 she1217a'
_cod_data_source_file            ja5b07445_si_001.cif
_cod_data_source_block           she1217a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4129518
_iucr_refine_instruction_details_constraints
;
BLOCK 
CONT SCALE 
CONT FE   (   13 ,X'S,U'S)  UNTIL C    (   55 ) 
CONT H    (   31 ,X'S)  UNTIL H    (  412 ) 
CONT EXTPARAM 
END                                                                             
;
_iucr_refine_instruction_details_restraints
;
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;