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_4127183
_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         'C45 H58 N4 O4 Sr, C4 H8 O'
_chemical_formula_sum            'C49 H66 N4 O5 Sr'
_chemical_formula_weight         878.67
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      orthorhombic
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_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
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_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
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_cell_length_b                   17.4892(10)
_cell_length_c                   18.1198(10)
_cell_measurement_reflns_used    9938
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.99
_cell_measurement_theta_min      2.18
_cell_volume                     4400.4(4)
_computing_cell_refinement       'Bruker SMART (2001)'
_computing_data_collection       'Bruker SMART (2001)'
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_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SIR-92 (Altomare 1992)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-I CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_radiation_source         microsource
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       19
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_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            64079
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.431
_diffrn_reflns_theta_min         1.873
_exptl_absorpt_coefficient_mu    1.277
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6214
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs Bruker'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_description       block
_exptl_crystal_F_000             1864
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_refine_diff_density_max         1.357
_refine_diff_density_min         -0.571
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         6623
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0755
_refine_ls_R_factor_gt           0.0508
_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^)+(0.0632P)^2^+5.8425P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1287
_refine_ls_wR_factor_ref         0.1410
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_reflns_number_gt                4851
_reflns_number_total             6623
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b13796_si_002.cif
_cod_data_source_block           6
_cod_database_code               4127183
_shelx_estimated_absorpt_t_min   0.708
_shelx_estimated_absorpt_t_max   0.803
_shelxl_version_number           2013-4
_shelx_res_checksum              43779
_shelx_hkl_checksum              13442