Crystal structure of (2-acetylferrocen-1-yl)boronic acid
Preuss, Andrea; Korb, Marcus; Lang, Heinrich; Acta Crystallographica Section E 75 (2019) 268–271; doi:10.1107/S2056989019001178

data_2242834
_publ_section_title
;
 Crystal structure of (2-acetylferrocen-1-yl)boronic acid
;
_journal_coeditor_code           WM5476
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              268
_journal_page_last               271
_journal_paper_doi               10.1107/S2056989019001178
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          '[Fe (C5 H5) (C7 H8 B O3)]'
_chemical_formula_moiety         'C12 H13 B Fe O3'
_chemical_formula_sum            'C12 H13 B Fe O3'
_chemical_formula_weight         271.88
_chemical_name_systematic
;
(2-Acetylferrocen-1-yl)boronic acid
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 98.527(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.7627(3)
_cell_length_b                   11.7335(5)
_cell_length_c                   12.7969(5)
_cell_measurement_reflns_used    2357
_cell_measurement_temperature    116(2)
_cell_measurement_theta_max      27.9860
_cell_measurement_theta_min      3.6550
_cell_volume                     1152.70(8)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction, 2014)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2014)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction, 2014)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and SHELXTL (Sheldrick,
2008)
;
_computing_publication_material
;
WinGX (Farrugia, 2012) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2013 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      116(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.839
_diffrn_measurement_device_type  'Oxford Gemini S'
_diffrn_measurement_method       '\w 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  0.0194
_diffrn_reflns_av_unetI/netI     0.0336
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4556
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         28.302
_diffrn_reflns_theta_min         3.171
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 50
_diffrn_standards_interval_time  10
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.298
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86826
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2015)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_description       block
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.366
_refine_diff_density_min         -0.276
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     157
_refine_ls_number_reflns         2406
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0300
_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^)+(0.0280P)^2^+0.4245P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0671
_refine_ls_wR_factor_ref         0.0705
_reflns_number_gt                2108
_reflns_number_total             2406
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           I
_cod_database_code               2242834
_shelx_hkl_checksum              84565
_shelx_res_checksum              30021
_shelxl_version_number           .2013
_cod_database_fobs_code 2242834