A series of neutral alkaline earth metal hydride complexes supported by a bulky, unsymmetrical β-diketiminate ligand, [{(<sup>Dip/TCHP</sup>Nacnac)M(μ-H)}<sub>2</sub>] (M = Mg, Ca, Sr or Ba).
Kennedy, Dominic B.; Evans, Matthew J.; Jones, Dafydd D. L.; Parr, Joseph M.; Hill, Michael S.; Jones, Cameron; Chemical communications (Cambridge, England) 60 (2024) 10894–10897; doi:10.1039/d4cc04286g

data_7133690
_publ_section_title
;
 A series of neutral alkaline earth metal hydride complexes supported by a
 bulky, unsymmetrical &#x3b2;-diketiminate ligand,
 [{(<sup>Dip/TCHP</sup>Nacnac)M(&#x3bc;-H)}<sub>2</sub>] (M = Mg, Ca, Sr
 or Ba).
;
_journal_issue                   78
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              10894
_journal_page_last               10897
_journal_paper_doi               10.1039/d4cc04286g
_journal_volume                  60
_journal_year                    2024
_chemical_formula_sum            'C100 H138 Ba2 N4'
_chemical_formula_weight         1670.82
_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
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-08-21 deposited with the CCDC.	2024-09-05 downloaded from the CCDC.
;
_cell_angle_alpha                105.02(3)
_cell_angle_beta                 113.64(3)
_cell_angle_gamma                102.69(3)
_cell_formula_units_Z            1
_cell_length_a                   12.440(3)
_cell_length_b                   14.610(3)
_cell_length_c                   14.740(3)
_cell_measurement_reflns_used    8895
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.372
_cell_measurement_theta_min      1.550
_cell_volume                     2206.1(13)
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_collection       'AS QEGUI'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 13.3
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  MX2
_diffrn_measurement_method       'Dectris Eiger 16M'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            54985
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         1.550
_diffrn_source                   'MX2 Beamline Australian Synchrotron'
_exptl_absorpt_coefficient_mu    0.934
_exptl_absorpt_correction_T_max  'Value not reported by XDS'
_exptl_absorpt_correction_T_min  'Value not reported by XDS'
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XDS (Kabsch, 2010)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_description       plate
_exptl_crystal_F_000             878
_exptl_crystal_size_max          0.01
_exptl_crystal_size_mid          0.005
_exptl_crystal_size_min          0.003
_exptl_transmission_factor_max   'Value not reported by XDS'
_exptl_transmission_factor_min   'Value not reported by XDS'
_refine_diff_density_max         3.007
_refine_diff_density_min         -1.318
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         8895
_refine_ls_number_restraints     342
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0637
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0990P)^2^+3.3662P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1737
_refine_ls_wR_factor_ref         0.1748
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8584
_reflns_number_total             8895
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc04286g2.cif
_cod_data_source_block           cj1696
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7133684--7133690.cif.
;
_cod_original_cell_volume        2206.3(10)
_cod_database_code               7133690
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   'Value not reported by XDS'
_shelx_estimated_absorpt_t_max   'Value not reported by XDS'
_shelx_res_checksum              43670
_shelx_hkl_checksum              57637