Synthesis and supramolecular assembly of the bifunctional borinic acid [1,2-fcB(OH)]2.
Thilagar, Pakkirisamy; Murillo, Didier; Chen, Jiawei; Jäkle, Frieder; Dalton transactions (Cambridge, England : 2003) 42 (2013) 665–670; doi:10.1039/c2dt31625k

data_7020666
_publ_section_title
;
 Synthesis and supramolecular assembly of the bifunctional borinic acid
 [1,2-fcB(OH)]2.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              665
_journal_page_last               670
_journal_paper_doi               10.1039/c2dt31625k
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C20 H18 B2 Fe2 O2'
_chemical_formula_sum            'C20 H18 B2 Fe2 O2'
_chemical_formula_weight         423.66
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                106.2430(10)
_cell_angle_beta                 91.6240(10)
_cell_angle_gamma                96.6060(10)
_cell_formula_units_Z            2
_cell_length_a                   8.88640(10)
_cell_length_b                   9.77070(10)
_cell_length_c                   10.07860(10)
_cell_measurement_reflns_used    4061
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      67.14
_cell_measurement_theta_min      7.02
_cell_volume                     832.898(16)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.917
_diffrn_measured_fraction_theta_max 0.917
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0312
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_diffrn_reflns_limit_h_max       10
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_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7289
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_diffrn_reflns_theta_max         68.08
_diffrn_reflns_theta_min         7.02
_exptl_absorpt_coefficient_mu    14.048
_exptl_absorpt_correction_T_max  0.3645
_exptl_absorpt_correction_T_min  0.0363
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2001)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.689
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.70
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_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.860
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         2782
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_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0471
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_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0745P)^2^+0.9969P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1159
_refine_ls_wR_factor_ref         0.1213
_reflns_number_gt                2499
_reflns_number_total             2782
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31625k.txt
_cod_data_source_block           Fc2B2(OH)2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Numerical'
changed to 'numerical' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        832.898(15)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7020666