Clathrochelate monoribbed-functionalized iron(ii) α-dioximates: synthetic pathways and structural and electrochemical features
Voloshin, Yan Z.; Zavodnik, Valery E.; Varzatskii, Oleg A.; Belsky, Vitaly K.; Palchik, Aleksei V.; Strizhakova, Nataly G.; Vorontsov, Ivan I.; Antipin, Mikhail Yu.; Journal of the Chemical Society, Dalton Transactions  (2002) 1193–; doi:10.1039/b107021p

data_7702697
_publ_section_title
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 Clathrochelate monoribbed-functionalized iron(ii) \a-dioximates:
 synthetic pathways and structural and electrochemical features
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_journal_issue                   6
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1193
_journal_paper_doi               10.1039/b107021p
_journal_year                    2002
_chemical_formula_sum            'C42 H32 B2 Cl2 F2 Fe N6 O6'
_chemical_formula_weight         903.11
_chemical_name_systematic
;
1,8-Bis(fluoroboro)-2,7,9,14,15,20-hexaoxa-3,6,10,13,16,19-
hexaaza-4,5,11,12-tetraphenyl-17,18-dichlorobicyclo-[6.6.6]eicosa-
3,5,10,12,16,18-hexaene iron(II)x 2(C6H6)
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.942(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.754(2)
_cell_length_b                   10.3386(11)
_cell_length_c                   27.126(3)
_cell_measurement_reflns_used    116
_cell_measurement_temperature    110(1)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      3
_cell_volume                     4137.1(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXTL PLUS 5.0'
_computing_publication_material  'SHELXTL PLUS 5.0'
_computing_structure_refinement  'SHELXTL PLUS 5.0'
_computing_structure_solution    'SHELXTL PLUS 5.0'
_diffrn_ambient_temperature      110(1)
_diffrn_measurement_device       'Bruker SMART 1K CCD'
_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  0.0275
_diffrn_reflns_av_sigmaI/netI    0.0290
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            45055
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         1.38
_exptl_absorpt_coefficient_mu    0.559
_exptl_absorpt_correction_T_max  1.0000000
_exptl_absorpt_correction_T_min  0.7177335
_exptl_absorpt_correction_type   'semi-empirical (SADABS)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_description       prism
_exptl_crystal_F_000             1848
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.40
_refine_diff_density_max         1.342
_refine_diff_density_min         -0.272
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.024
_refine_ls_goodness_of_fit_obs   1.068
_refine_ls_hydrogen_treatment    isotropic
_refine_ls_matrix_type           full
_refine_ls_number_parameters     678
_refine_ls_number_reflns         12081
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_restrained_S_obs      1.068
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_obs          0.0426
_refine_ls_shift/esd_max         0.004
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0804P)^2^+0.1263P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1270
_refine_ls_wR_factor_obs         0.1119
_reflns_number_observed          9142
_reflns_number_total             12090
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b107021p.txt
_cod_data_source_block           6
_cod_depositor_comments
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The following automatic conversions were performed:

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

data item '_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0804P)^2^+0.1263P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. A new data item '_refine_ls_weighting_details' was
created with the value set to
'w=1/[\s^2^(Fo^2^)+(0.0804P)^2^+0.1263P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7702697