Control of the reversibility during boronic ester formation: application to the construction of ferrocene dimers and trimers.
Ono, Kosuke; Tohyama, Yohei; Uchikura, Tatsuhiro; Kikuchi, Yuji; Fujii, Kotaro; Uekusa, Hidehiro; Iwasawa, Nobuharu; Dalton transactions (Cambridge, England : 2003) 46 (2017) 2370–2376; doi:10.1039/c6dt04845e

data_7702125
_publ_section_title
;
 Control of the reversibility during boronic ester formation: application
 to the construction of ferrocene dimers and trimers.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2370
_journal_page_last               2376
_journal_paper_doi               10.1039/c6dt04845e
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety         'C52 H52 B4 Fe2 O8, (C H Cl3)2'
_chemical_formula_sum            'C54 H54 B4 Cl6 Fe2 O8'
_chemical_formula_weight         1198.61
_space_group_crystal_system      triclinic
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_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
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_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2016-12-08 deposited with the CCDC.
2017-01-16 downloaded from the CCDC.
;
_cell_angle_alpha                65.3670(10)
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_cell_angle_gamma                83.183(2)
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_cell_length_c                   18.9095(11)
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_cell_measurement_temperature    171(2)
_cell_measurement_theta_max      27.454
_cell_measurement_theta_min      3.092
_cell_volume                     2709.4(3)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
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_computing_data_reduction        'PROCESS-AUTO (Rigaku, 1998)'
_computing_molecular_graphics    'Mercury 3.9 (CCDC, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SIR-2004 (Burla, 2005)'
_diffrn_ambient_temperature      171(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP Area Detector System'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
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_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
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_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            27014
_diffrn_reflns_point_group_measured_fraction_full 0.998
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.454
_diffrn_reflns_theta_min         3.092
_diffrn_source                   'rotating anode X-ray tube'
_diffrn_source_type              'Rigaku ultraX18'
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_exptl_absorpt_correction_T_min  0.9028
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Absorption was corrected by ABSCOR'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_description       block
_exptl_crystal_F_000             1232
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_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.959
_refine_diff_density_min         -1.228
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     732
_refine_ls_number_reflns         12297
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0839
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_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0967P)^2^+1.7931P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1646
_refine_ls_wR_factor_ref         0.1800
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9038
_reflns_number_total             12297
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt04845e2.cif
_cod_data_source_block           shelx
_cod_database_code               7702125
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.903
_shelx_estimated_absorpt_t_max   0.917
_shelx_res_checksum              60728