Sterically shielded primary anilides of the alkaline-earth metals of the type (thf)nAe(NH-Ar*)2 (Ae = Mg, Ca, Sr, and Ba; Ar* = bulky aryl)
Westerhausen, Matthias; Schüler, Philipp; Krieck, Sven; Görls, Helmar; Liebing, Phil; Dalton Transactions  (2022) –; doi:10.1039/D2DT01121B

data_7710271
_publ_section_title
;
 Sterically shielded primary anilides of the alkaline-earth metals of the
 type (thf)nAe(NH-Ar*)2 (Ae = Mg, Ca, Sr, and Ba; Ar* = bulky aryl)
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT01121B
_journal_year                    2022
_chemical_formula_moiety         'C74 H72 N2 O2 Sr'
_chemical_formula_sum            'C74 H72 N2 O2 Sr'
_chemical_formula_weight         1108.95
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-03-24 deposited with the CCDC.	2022-05-16 downloaded from the CCDC.
;
_cell_angle_alpha                99.627(5)
_cell_angle_beta                 108.743(6)
_cell_angle_gamma                104.168(6)
_cell_formula_units_Z            1
_cell_length_a                   9.7312(13)
_cell_length_b                   12.4502(15)
_cell_length_c                   13.6436(17)
_cell_measurement_reflns_used    18360
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.279
_cell_measurement_theta_min      1.751
_cell_volume                     1462.3(3)
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2016)'
_computing_data_collection       'SAINT V8.40B (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2016)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi + omega - scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_av_unetI/netI     0.0682
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18360
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.279
_diffrn_reflns_theta_min         1.751
_exptl_absorpt_coefficient_mu    0.971
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6193
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.432
_refine_diff_density_min         -0.463
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         7228
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0653
_refine_ls_R_factor_gt           0.0454
_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^)+(0.0423P)^2^+0.3687P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0932
_refine_ls_wR_factor_ref         0.1003
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5799
_reflns_number_total             7228
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt01121b2.cif
_cod_data_source_block           bn00150_2d
_cod_database_code               7710271
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.822
_shelx_estimated_absorpt_t_max   0.892
_shelx_res_checksum              87592
_shelx_hkl_checksum              92618