Super electron donors derived from diboron.
Zhang, Li; Jiao, Lei; Chemical science 9 (2018) 2711–2722; doi:10.1039/c8sc00008e

data_1548904
_publ_section_title
;
 Super electron donors derived from diboron.
;
_journal_issue                   10
_journal_name_full               'Chemical science'
_journal_page_first              2711
_journal_page_last               2722
_journal_paper_doi               10.1039/c8sc00008e
_journal_volume                  9
_journal_year                    2018
_chemical_formula_moiety         '0.5(C46 H48 B4 N2 Na2 O8), C4 O'
_chemical_formula_sum            'C27 H32 B2 N Na O5'
_chemical_formula_weight         495.14
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      orthorhombic
_space_group_IT_number           57
_space_group_name_Hall           '-P 2c 2b'
_space_group_name_H-M_alt        'P b c m'
_symmetry_space_group_name_Hall  '-P 2c 2b'
_symmetry_space_group_name_H-M   'P b c m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_block_doi                 10.5517/ccdc.csd.cc1pzhnt
_audit_creation_date             2017-07-10
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_audit_update_record
;
2017-10-06 deposited with the CCDC.
2018-01-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.245(2)
_cell_length_b                   17.905(2)
_cell_length_c                   11.3809(9)
_cell_measurement_reflns_used    1711
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      60.3680
_cell_measurement_theta_min      3.9660
_cell_volume                     2902.8(6)
_computing_cell_refinement       'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XH (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2137
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w   -112.00 -10.00   1.00    7.50    --  -40.01 -57.00  90.00  102
  2  \w      1.00  48.00   1.00    7.50    --   40.01 -99.00  30.00   47
  3  \w     44.00  71.00   1.00    7.50    --   40.01 -99.00 -90.00   27
  4  \w      9.00  38.00   1.00   30.00    --   89.16 -95.00  60.00   29
  5  \w     65.00  90.00   1.00   30.00    --   89.16  45.00 -60.00   25
  6  \w    101.00 154.00   1.00   30.00    --   89.16  45.00 -60.00   53
  7  \w    100.00 158.00   1.00   30.00    --   89.16 125.00-120.00   58
  8  \w     67.00 119.00   1.00   30.00    --   89.16-125.00-150.00   52
  9  \w     66.00 156.00   1.00   30.00    --   89.16  45.00   0.00   90
 10  \w     10.00 119.00   1.00   30.00    --   89.16 -77.00-150.00  109
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0763500000
_diffrn_orient_matrix_UB_12      -0.0608844000
_diffrn_orient_matrix_UB_13      -0.0055280000
_diffrn_orient_matrix_UB_21      -0.0765544000
_diffrn_orient_matrix_UB_22      0.0605119000
_diffrn_orient_matrix_UB_23      0.0052128000
_diffrn_orient_matrix_UB_31      -0.0000009000
_diffrn_orient_matrix_UB_32      0.0045691000
_diffrn_orient_matrix_UB_33      -0.1353114000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0556
_diffrn_reflns_av_unetI/netI     0.0346
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8843
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        61.167
_diffrn_reflns_theta_max         61.167
_diffrn_reflns_theta_min         3.965
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.739
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50644
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.7e (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.133
_exptl_crystal_description       plate
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.329
_refine_diff_density_min         -0.222
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         2355
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.1286
_refine_ls_R_factor_gt           0.0895
_refine_ls_shift/su_max          0.157
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1622P)^2^+1.1767P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2458
_refine_ls_wR_factor_ref         0.2854
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1464
_reflns_number_total             2355
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8sc00008e2.cif
_cod_data_source_block           global
_cod_depositor_comments
'Adding full bibliography for 1548904--1548905.cif.'
_cod_original_cell_volume        2902.9(6)
_cod_database_code               1548904
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C11 H10 N O'
_reflns_odcompleteness_completeness 99.57
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     61.08
_olex2_refinement_description
;
;
_shelx_res_checksum              61905
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.662
_oxdiff_exptl_absorpt_empirical_full_min 0.610