Accurate crystal structures and chemical properties from NoSpherA2.
Kleemiss, Florian; Dolomanov, Oleg V.; Bodensteiner, Michael; Peyerimhoff, Norbert; Midgley, Laura; Bourhis, Luc J.; Genoni, Alessandro; Malaspina, Lorraine A.; Jayatilaka, Dylan; Spencer, John L.; White, Fraser; Grundkötter-Stock, Bernhard; Steinhauer, Simon; Lentz, Dieter; Puschmann, Horst; Grabowsky, Simon; Chemical science 12 (2020) 1675–1692; doi:10.1039/d0sc05526c

data_1559792
_publ_section_title
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 Accurate crystal structures and chemical properties from NoSpherA2.
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_journal_issue                   5
_journal_name_full               'Chemical science'
_journal_page_first              1675
_journal_page_last               1692
_journal_paper_doi               10.1039/d0sc05526c
_journal_volume                  12
_journal_year                    2020
_chemical_formula_moiety         '4.001(H2 N0.5), 0.5(B12 H12)'
_chemical_formula_sum            'B6.001 H14.002 N2'
_chemical_formula_weight         107.087
_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_symmetry_Int_Tables_number      225
_audit_creation_date             2020-03-10
_audit_creation_method
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Olex2 1.3-dev
(compiled 2020.01.16 svn.ra754ea2f for OlexSys, GUI svn.r6014)
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_audit_update_record
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2020-09-28 deposited with the CCDC.	2020-11-09 downloaded from the CCDC.
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_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.10295(12)
_cell_length_b                   9.10295(12)
_cell_length_c                   9.10295(12)
_cell_measurement_reflns_used    2677
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.7830
_cell_measurement_theta_min      3.8490
_cell_volume                     754.304(17)
_computing_molecular_graphics    'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3-dev (Bourhis et al., 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            'Pilatus 300K'
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 1.0000
_diffrn_measurement_details
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List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w     -5.00  73.00   0.25   20.00    --    0.00  19.00-180.00  312
  2  \w     19.00  77.00   0.25   55.00    --   84.25 -83.00 -68.00  232
  3  \w    -49.00   8.00   0.25   20.00    --    0.00   0.00-180.00  228
  4  \w    -74.00 -32.00   0.25   55.00    -- -105.75  19.00-120.00  168
  5  \w    -74.00 -32.00   0.25   55.00    -- -105.75  19.00 -90.00  168
  6  \w   -178.00-100.00   0.25   55.00    -- -105.75 -19.00   0.00  312
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_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, Pilatus 300K'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0332405000
_diffrn_orient_matrix_UB_12      0.0675561000
_diffrn_orient_matrix_UB_13      -0.0200556000
_diffrn_orient_matrix_UB_21      0.0529070000
_diffrn_orient_matrix_UB_22      -0.0092625000
_diffrn_orient_matrix_UB_23      0.0564269000
_diffrn_orient_matrix_UB_31      0.0465604000
_diffrn_orient_matrix_UB_32      -0.0377135000
_diffrn_orient_matrix_UB_33      -0.0498435000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_av_unetI/netI     0.0117
_diffrn_reflns_Laue_measured_fraction_full 1.0000
_diffrn_reflns_Laue_measured_fraction_max 1.0000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            4841
_diffrn_reflns_point_group_measured_fraction_full 1.0000
_diffrn_reflns_point_group_measured_fraction_max 1.0000
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         62.47
_diffrn_reflns_theta_min         3.88
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.046
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71007
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.38b (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.943
_exptl_crystal_description       block
_exptl_crystal_F_000             232.0
_refine_diff_density_max         0.1093
_refine_diff_density_min         -0.0662
_refine_diff_density_rms         0.0131
_refine_ls_d_res_high            0.4007
_refine_ls_d_res_low             5.2556
_refine_ls_goodness_of_fit_ref   0.9106
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     11
_refine_ls_number_reflns         364
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0180
_refine_ls_R_factor_all          0.0105
_refine_ls_R_factor_gt           0.0095
_refine_ls_shift/su_max          0.0002
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0110P)^2^+0.0085P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0234
_refine_ls_wR_factor_ref         0.0236
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              13
_reflns_limit_h_min              0
_reflns_limit_k_max              22
_reflns_limit_k_min              1
_reflns_limit_l_max              16
_reflns_limit_l_min              0
_reflns_number_gt                341
_reflns_number_total             364
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d0sc05526c2.cif
_cod_data_source_block           boran
_cod_depositor_comments
;Adding full bibliography for 1559792--1559798.cif.

 Adding full bibliography for 1559792--1559798.cif.
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_cod_database_code               1559792
_cell_oxdiff_length_a            9.1026(3)
_cell_oxdiff_length_b            9.1026(2)
_cell_oxdiff_length_c            9.1036(3)
_cell_oxdiff_angle_alpha         90.021(3)
_cell_oxdiff_angle_beta          89.981(3)
_cell_oxdiff_angle_gamma         89.996(3)
_cell_oxdiff_volume              754.30(4)
_cell_oxdiff_measurement_reflns_used 2677
_oxdiff_exptl_absorpt_empirical_full_min 0.917
_oxdiff_exptl_absorpt_empirical_full_max 1.207
_oxdiff_exptl_absorpt_empirical_details
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Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
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_olex2_submission_special_instructions 'No special instructions were received'