Group 13 metal complexes containing the bis-(4-methylbenzoxazol-2-yl)-methanide ligand.
Dauer, David-R; Flügge, Melchior; Herbst-Irmer, Regine; Stalke, Dietmar; Dalton transactions (Cambridge, England : 2003) 45 (2016) 6149–6158; doi:10.1039/c5dt03913d

data_7037336
_publ_section_title
;
 Group 13 metal complexes containing the
 bis-(4-methylbenzoxazol-2-yl)-methanide ligand.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6149
_journal_page_last               6158
_journal_paper_doi               10.1039/c5dt03913d
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C17 H14 N2 O2'
_chemical_formula_sum            'C17 H14 N2 O2'
_chemical_formula_weight         278.30
_chemical_name_common            (4-Me-NCOC6H3)2CH2
_chemical_name_systematic        bis-(4-methylbenzoxazol-2-yl)-methane
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-10-03 deposited with the CCDC.
2015-11-19 downloaded from the CCDC.
;
_cell_angle_alpha                79.15(2)
_cell_angle_beta                 85.84(2)
_cell_angle_gamma                78.19(2)
_cell_formula_units_Z            2
_cell_length_a                   4.741(2)
_cell_length_b                   11.471(3)
_cell_length_c                   13.084(3)
_cell_measurement_reflns_used    5428
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.3255
_cell_measurement_theta_min      3.3745
_cell_volume                     683.6(4)
_computing_cell_refinement       'SAINT V7.68A'
_computing_data_collection       'APEX2 v2012.2'
_computing_data_reduction        'SAINT V7.68A'
_computing_molecular_graphics    'XP Version 5.1'
_computing_publication_material  'XP Version 5.1'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2012 (Sheldrick, 2012)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Smart APEX II Quazar'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_av_unetI/netI     0.0200
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            23615
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.347
_diffrn_reflns_theta_min         1.586
_diffrn_source                   'INCOATEC Microsource'
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  0.9705
_exptl_absorpt_correction_T_min  0.8714
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2014/4
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_description       block
_exptl_crystal_F_000             292
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: toluene'
_exptl_crystal_size_max          0.178
_exptl_crystal_size_mid          0.115
_exptl_crystal_size_min          0.046
_refine_diff_density_max         0.170
_refine_diff_density_min         -0.162
_refine_diff_density_rms         0.035
_refine_ls_extinction_coef       0.016(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         2495
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0364
_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^)+(0.0385P)^2^+0.2479P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0896
_refine_ls_wR_factor_ref         0.0938
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2135
_reflns_number_total             2495
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt03913d2.cif
_cod_data_source_block           1_mbox2CH2
_cod_depositor_comments
'Adding full bibliography for 7037336--7037343.cif.'
_cod_database_code               7037336
_shelx_estimated_absorpt_t_min   0.984
_shelx_estimated_absorpt_t_max   0.996
_shelxl_version_number           2013-4
_shelx_res_checksum              17448