Construction of covalent- and hydrogen-bonded assemblies from 1',1'''-biferrocenediboronic acid as a new organobimetallic building block.
Tahara, Keishiro; Akita, Tetsuhiro; Katao, Shohei; Tokunaga, Ken; Kikuchi, Jun-Ichi; Dalton transactions (Cambridge, England : 2003) 43 (2014) 9579–9585; doi:10.1039/c4dt00988f

data_7030840
_publ_section_title
;
 Construction of covalent- and hydrogen-bonded assemblies from
 1',1'''-biferrocenediboronic acid as a new organobimetallic building
 block.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9579
_journal_page_last               9585
_journal_paper_doi               10.1039/c4dt00988f
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C20 H20 B2 Fe2 O4, 2/3(C4 H8 O)'
_chemical_formula_sum            'C22.66667 H25.33333 B2 Fe2 O4.66667'
_chemical_formula_weight         505.76
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 114.5886(7)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            12
_cell_length_a                   29.2155(6)
_cell_length_b                   8.77877(16)
_cell_length_c                   27.5805(5)
_cell_measurement_reflns_used    40027
_cell_measurement_temperature    123
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      3.06
_cell_volume                     6432.3(2)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            54004
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.383
_exptl_absorpt_correction_T_max  0.959
_exptl_absorpt_correction_T_min  0.825
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3128.00
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.080
_refine_diff_density_min         -0.470
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     430
_refine_ls_number_reflns         7375
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0324
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0504P)^2^+5.4472P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0880
_reflns_number_gt                6633
_reflns_number_total             7375
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c4dt00988f2.cif
_cod_data_source_block           (FcB(OH)2)2_THF_Hex
_cod_depositor_comments
;
Adding full bibliography for 7030839--7030841.cif.

2018-09-05
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C68 H76 B6 Fe6 O14'
_cod_original_formula_weight         1517.28
_cod_original_formula_moiety         '3(C20 H20 B2 Fe2 O4), 2(C4 H8 O)'
_cod_original_formula_units_Z            4
_cod_database_code               7030840