Synthesis and characterisation of p-block complexes of biquinoline at different ligand charge states.
Hurmalainen, Juha; Mansikkamäki, Akseli; Morgan, Ian S.; Peuronen, Anssi; Tuononen, Heikki M.; Dalton transactions (Cambridge, England : 2003) 46 (2017) 1377–1381; doi:10.1039/c6dt04504a

data_7041660
_publ_section_title
;
 Synthesis and characterisation of p-block complexes of biquinoline at
 different ligand charge states.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1377
_journal_page_last               1381
_journal_paper_doi               10.1039/c6dt04504a
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety         'C18 H12 B Cl2 N2, Cl'
_chemical_formula_sum            'C18 H12 B Cl3 N2'
_chemical_formula_weight         373.46
_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
_atom_sites_solution_primary     direct
_audit_creation_date             2016-11-22
_audit_creation_method
;
Olex2 1.2
(compiled 2016.11.07 svn.r3352 for OlexSys, GUI svn.r5261)
;
_audit_update_record
;
2016-11-23 deposited with the CCDC.
2017-01-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.874(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.8065(6)
_cell_length_b                   11.7319(7)
_cell_length_c                   14.6860(12)
_cell_measurement_reflns_used    1650
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      74.9380
_cell_measurement_theta_min      4.8060
_cell_volume                     1608.1(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      123.00(10)
_diffrn_detector_area_resol_mean 5.1977
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details
;
  1 omega  -48.00   12.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.1176   37.0000   30.0000 60

  2 omega -129.00   46.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.1176    0.0000 -180.0000 175

  3 omega   59.00   91.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -30.0000  -60.0000 32

  4 omega   41.00   91.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -30.0000  120.0000 50

  5 omega   39.00   99.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -45.0000  -90.0000 60

  6 omega   80.00  172.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   77.0000   60.0000 92

  7 omega   44.00   81.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -45.0000   90.0000 37

  8 omega   84.00  177.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   30.0000  150.0000 93
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0909373000
_diffrn_orient_matrix_UB_12      0.0916639000
_diffrn_orient_matrix_UB_13      -0.0668075000
_diffrn_orient_matrix_UB_21      0.0647326000
_diffrn_orient_matrix_UB_22      -0.0354685000
_diffrn_orient_matrix_UB_23      -0.0789816000
_diffrn_orient_matrix_UB_31      -0.1216005000
_diffrn_orient_matrix_UB_32      -0.0871600000
_diffrn_orient_matrix_UB_33      -0.0377566000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_unetI/netI     0.0672
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5078
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.995
_diffrn_reflns_theta_min         4.823
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.157
_exptl_absorpt_correction_T_max  0.895
_exptl_absorpt_correction_T_min  0.660
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_description       needle
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.1117
_exptl_crystal_size_mid          0.0393
_exptl_crystal_size_min          0.0222
_refine_diff_density_max         0.422
_refine_diff_density_min         -0.465
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         2959
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0662
_refine_ls_R_factor_gt           0.0473
_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^)+(0.0475P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1111
_refine_ls_wR_factor_ref         0.1211
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2278
_reflns_number_total             2959
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt04504a2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7041660--7041661.cif.'
_cod_database_code               7041660
_shelxl_version_number           2013-4
_chemical_oxdiff_formula         'C18 H12 N2 B1 Cl3'
_reflns_odcompleteness_completeness 98.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C14(H14), C12(H12), C2(H2), C15(H15), C8(H8), C3(H3), C5(H5), C17(H17),
 C11(H11), C7(H7), C16(H16), C4(H4)
;
_olex2_submission_special_instructions 'No special instructions were received'