Syntheses, structural characterization and CO releasing properties of boranocarbonate [H3BCO2H]- derivatives.
Pitchumony, Tamil Selvi; Spingler, Bernhard; Motterlini, Roberto; Alberto, Roger; Organic & biomolecular chemistry 8 (2010) 4849–4854; doi:10.1039/c0ob00099j

data_7153429
_publ_section_title
;
 Syntheses, structural characterization and CO releasing properties of
 boranocarbonate [H3BCO2H]- derivatives.
;
_journal_issue                   21
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              4849
_journal_page_last               4854
_journal_paper_doi               10.1039/c0ob00099j
_journal_volume                  8
_journal_year                    2010
_chemical_formula_sum            'C22 H36 B K N1.5 O7'
_chemical_formula_weight         483.43
_chemical_name_systematic
;
?
;
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.6439(7)
_cell_length_b                   14.6541(4)
_cell_length_c                   8.4379(3)
_cell_measurement_reflns_used    4708
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      30.6401
_cell_measurement_theta_min      2.4065
_cell_volume                     2552.61(14)
_computing_cell_refinement       'CrysAlis^Pro^ (Oxford, 2007)'
_computing_data_collection       'CrysAlis^Pro^ (Oxford, 2007)'
_computing_data_reduction        'CrysAlis^Pro^ (Oxford, 2007)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR-97 (Altomare, 1999)'
_diffrn_ambient_temperature      183(2)
_diffrn_detector_area_resol_mean 10.4498
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Oxford Xcalibur Ruby CCD'
_diffrn_measurement_method       '\o oscillation scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0548
_diffrn_reflns_av_sigmaI/netI    0.1233
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            15585
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         2.41
_exptl_absorpt_coefficient_mu    0.249
_exptl_absorpt_correction_T_max  0.9852
_exptl_absorpt_correction_T_min  0.7387
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May 8 2007,13:10:02)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1034
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.460
_refine_diff_density_min         -0.217
_refine_diff_density_rms         0.044
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.08(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.933
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         5548
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      0.936
_refine_ls_R_factor_all          0.1202
_refine_ls_R_factor_gt           0.0569
_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^)+(0.0402P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0848
_refine_ls_wR_factor_ref         0.0961
_reflns_number_gt                3227
_reflns_number_total             5548
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0ob00099j.txt
_cod_data_source_block           sp191107
_cod_original_sg_symbol_H-M      P21212
_cod_original_formula_sum        'C22 H36 B K N1.50 O7'
_cod_database_code               7153429