The Nature of the Heavy Alkaline Earth Metal-Hydrogen Bond: Synthesis, Structure, and Reactivity of a Cationic Strontium Hydride Cluster.
Mukherjee, Debabrata; Höllerhage, Thomas; Leich, Valeri; Spaniol, Thomas P.; Englert, Ulli; Maron, Laurent; Okuda, Jun; Journal of the American Chemical Society  (2018) –; doi:10.1021/jacs.7b13796

data_4127184
_publ_section_title
;
 The Nature of the Heavy Alkaline Earth Metal-Hydrogen Bond: Synthesis,
 Structure, and Reactivity of a Cationic Strontium Hydride Cluster.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.7b13796
_journal_year                    2018
_chemical_formula_moiety         'C37 H42 Ca N4 O2'
_chemical_formula_sum            'C37 H42 Ca N4 O2'
_chemical_formula_weight         614.83
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90.00
_cell_angle_beta                 92.177(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.856(3)
_cell_length_b                   15.431(4)
_cell_length_c                   21.091(5)
_cell_measurement_reflns_used    555
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      14.38
_cell_measurement_theta_min      2.25
_cell_volume                     3205.4(15)
_computing_cell_refinement       'Bruker SMART (2001)'
_computing_data_collection       'Bruker SMART (2001)'
_computing_data_reduction        'Bruker SAINT+ (1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-92 (Altomare 1992)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'APEX Area Detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_radiation_source         'INCOATEC microsource'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2068
_diffrn_reflns_av_unetI/netI     0.1593
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            38517
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.539
_diffrn_reflns_theta_min         1.933
_exptl_absorpt_coefficient_mu    0.235
_exptl_absorpt_correction_T_max  0.9930
_exptl_absorpt_correction_T_min  0.9371
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.435
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         6657
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.1688
_refine_ls_R_factor_gt           0.0742
_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^)+(0.0566P)^2^+0.8549P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1473
_refine_ls_wR_factor_ref         0.1852
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3311
_reflns_number_total             6657
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b13796_si_002.cif
_cod_data_source_block           10
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4127184
_shelxl_version_number           2013-4
_shelx_res_checksum              14820
_shelx_hkl_checksum              59453