Structure investigations of group 13 organometallic carboxylates.
Justyniak, Iwona; Prochowicz, Daniel; Tulewicz, Adam; Bury, Wojciech; Goś, Piotr; Lewiński, Janusz; Dalton transactions (Cambridge, England : 2003) 46 (2017) 669–677; doi:10.1039/c6dt03958h

data_7041345
_publ_section_title
;
 Structure investigations of group 13 organometallic carboxylates.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              669
_journal_page_last               677
_journal_paper_doi               10.1039/c6dt03958h
_journal_volume                  46
_journal_year                    2017
_chemical_formula_sum            'C22 H30 B2 O4'
_chemical_formula_weight         380.08
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2016-04-28 deposited with the CCDC.
2016-12-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.428(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.5530(3)
_cell_length_b                   11.3416(3)
_cell_length_c                   10.3481(4)
_cell_measurement_reflns_used    1671
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      61.2024
_cell_measurement_theta_min      3.8943
_cell_volume                     1069.71(6)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.2974
_diffrn_measured_fraction_theta_full 0.835
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details
;
  1 omega  -46.00   -6.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.7539  -77.0000 -120.0000 40

  2 omega -104.00  -49.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.7539  -77.0000 -120.0000 55

  3 omega   58.00   84.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       33.7539 -178.0000  150.0000 26

  4 omega   57.00   85.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       33.7539 -178.0000  -90.0000 28

  5 omega  -66.00   25.00   1.0000    1.8000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000   61.0000  120.0000 91

  6 omega   83.00  157.00   1.0000    1.8000
omega____ theta____ kappa____ phi______ frames
    -       91.4517   77.0000  150.0000 74

  7 omega  108.00  164.00   1.0000    1.8000
omega____ theta____ kappa____ phi______ frames
    -       91.4517  111.0000  -90.0000 56

  8 omega   90.00  160.00   1.0000    1.8000
omega____ theta____ kappa____ phi______ frames
    -       91.4517   30.0000   60.0000 70

  9 omega   19.00  110.00   1.0000    1.8000
omega____ theta____ kappa____ phi______ frames
    -       91.4517 -111.0000  -60.0000 91

 10 omega   69.00   97.00   1.0000    1.8000
omega____ theta____ kappa____ phi______ frames
    -       91.4517   61.0000   60.0000 28

 11 omega  112.00  150.00   1.0000    1.8000
omega____ theta____ kappa____ phi______ frames
    -       91.4517  111.0000 -150.0000 38

 12 omega  105.00  137.00   1.0000    1.8000
omega____ theta____ kappa____ phi______ frames
    -       91.4517   78.0000  -99.0000 32

 13 omega   20.00   73.00   1.0000    1.8000
omega____ theta____ kappa____ phi______ frames
    -       91.4517  -94.0000 -150.0000 53
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0141
_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_Laue_measured_fraction_full 0.835
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3064
_diffrn_reflns_point_group_measured_fraction_full 0.835
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         61.289
_diffrn_reflns_theta_min         4.852
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.616
_exptl_absorpt_correction_T_max  0.895
_exptl_absorpt_correction_T_min  0.813
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.180
_exptl_crystal_description       block
_exptl_crystal_F_000             408
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.153
_refine_diff_density_min         -0.269
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     129
_refine_ls_number_reflns         1625
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0356
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0560P)^2^+0.1982P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0939
_refine_ls_wR_factor_ref         0.0968
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1464
_reflns_number_total             1625
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt03958h2.cif
_cod_data_source_block           comp1
_cod_depositor_comments
'Adding full bibliography for 7041345--7041349.cif.'
_cod_database_code               7041345
_shelxl_version_number           2014/6
_shelx_res_checksum              91453