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_7702127
_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         'C36 H36 B2 Fe2 O4'
_chemical_formula_sum            'C36 H36 B2 Fe2 O4'
_chemical_formula_weight         665.96
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_space_group_name_H-M_alt        'P b c a'
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_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_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                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.2454(5)
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_cell_length_c                   22.8531(9)
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_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      68.244
_cell_measurement_theta_min      3.869
_cell_volume                     6218.3(4)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
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_computing_structure_solution    'SHELXS (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID IP area detector system'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
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_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            54618
_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_source                   'rotating anode X-ray tube'
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1996)'
_exptl_crystal_colour            colourless
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_exptl_crystal_description       needle
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.172
_refine_ls_R_factor_all          0.2120
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_refine_ls_shift/su_max          0.000
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3050
_refine_ls_wR_factor_ref         0.4094
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2475
_reflns_number_total             5681
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt04845e2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;

2025-03-29
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C72 H72 B4 Fe4 O8'
_cod_original_formula_weight         1331.93
_cod_original_formula_moiety         'C72 H72 B4 Fe4 O8'
_cod_original_formula_units_Z            4
_cod_database_code               7702127
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.697
_shelx_estimated_absorpt_t_max   0.860
_shelx_res_checksum              61638