#------------------------------------------------------------------------------
#$Date: 2018-02-22 02:09:13 +0200 (Thu, 22 Feb 2018) $
#$Revision: 206556 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/71/4127180.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4127180
loop_
_publ_author_name
'Mukherjee, Debabrata'
'Höllerhage, Thomas'
'Leich, Valeri'
'Spaniol, Thomas P.'
'Englert, Ulli'
'Maron, Laurent'
'Okuda, Jun'
_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         'C52 H62 O4 Si2 Sr'
_chemical_formula_sum            'C52 H62 O4 Si2 Sr'
_chemical_formula_weight         894.82
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90.00
_cell_angle_beta                 105.659(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.1280(12)
_cell_length_b                   11.9524(14)
_cell_length_c                   20.2705(18)
_cell_measurement_reflns_used    5186
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.82
_cell_measurement_theta_min      2.52
_cell_volume                     2362.7(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX'
_computing_data_reduction        'Bruker SAINT'
_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 0.961
_diffrn_measurement_device_type  'Bruker APEX-I CCD'
_diffrn_measurement_method       'ω 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  0.0513
_diffrn_reflns_av_unetI/netI     0.0401
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            30942
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         28.528
_diffrn_reflns_theta_min         1.998
_exptl_absorpt_coefficient_mu    1.235
_exptl_absorpt_correction_T_max  0.8560
_exptl_absorpt_correction_T_min  0.7477
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs Bruker'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.209
_refine_diff_density_min         -0.551
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         5770
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0421
_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/[σ²(Fo²)+(0.0520P)²+1.6076P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1016
_refine_ls_wR_factor_ref         0.1092
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4652
_reflns_number_total             5770
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja7b13796_si_002.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 1 21/C 1'
_cod_database_code               4127180
_shelxl_version_number           2013-4
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Sr1 Sr 1.0000 0.0000 1.0000 0.02058(9) Uani 1 2 d S . P
Si1 Si 0.82182(6) 0.16053(5) 0.87704(3) 0.02220(14) Uani 1 1 d . . .
O1 O 1.1301(2) 0.17385(15) 1.04909(9) 0.0404(5) Uani 1 1 d . . .
O2 O 1.17104(17) -0.04062(15) 0.92970(8) 0.0301(4) Uani 1 1 d . . .
C1 C 0.6998(2) 0.1037(2) 0.79499(12) 0.0252(5) Uani 1 1 d . . .
C2 C 0.6664(2) 0.1591(2) 0.73205(12) 0.0291(5) Uani 1 1 d . . .
H2 H 0.7093 0.2285 0.7281 0.035 Uiso 1 1 calc R U .
C3 C 0.5720(3) 0.1154(2) 0.67498(13) 0.0364(6) Uani 1 1 d . . .
H3 H 0.5506 0.1551 0.6328 0.044 Uiso 1 1 calc R U .
C4 C 0.5087(3) 0.0135(2) 0.67940(15) 0.0378(6) Uani 1 1 d . . .
H4 H 0.4442 -0.0164 0.6404 0.045 Uiso 1 1 calc R U .
C5 C 0.5400(3) -0.0441(2) 0.74075(15) 0.0385(6) Uani 1 1 d . . .
H5 H 0.4971 -0.1137 0.7441 0.046 Uiso 1 1 calc R U .
C6 C 0.6351(3) 0.0008(2) 0.79771(13) 0.0324(5) Uani 1 1 d . . .
H6 H 0.6565 -0.0397 0.8396 0.039 Uiso 1 1 calc R U .
C7 C 0.6998(2) 0.24509(18) 0.91534(11) 0.0212(4) Uani 1 1 d . . .
C8 C 0.5565(2) 0.23856(19) 0.89170(11) 0.0234(5) Uani 1 1 d . . .
H8 H 0.5165 0.1972 0.8512 0.028 Uiso 1 1 calc R U .
C9 C 0.4710(2) 0.2906(2) 0.92562(12) 0.0269(5) Uani 1 1 d . . .
H9 H 0.3744 0.2833 0.9087 0.032 Uiso 1 1 calc R U .
C10 C 0.5261(2) 0.3528(2) 0.98384(13) 0.0292(5) Uani 1 1 d . . .
H10 H 0.4678 0.3891 1.0068 0.035 Uiso 1 1 calc R U .
C11 C 0.6674(3) 0.3622(2) 1.00865(12) 0.0301(5) Uani 1 1 d . . .
H11 H 0.7063 0.4056 1.0484 0.036 Uiso 1 1 calc R U .
C12 C 0.7517(2) 0.3079(2) 0.97519(12) 0.0261(5) Uani 1 1 d . . .
H12 H 0.8482 0.3134 0.9935 0.031 Uiso 1 1 calc R U .
C13 C 0.9273(2) 0.27058(19) 0.84475(11) 0.0234(5) Uani 1 1 d . . .
C14 C 1.0182(2) 0.2341(2) 0.80807(12) 0.0292(5) Uani 1 1 d . . .
H14 H 1.0146 0.1582 0.7938 0.035 Uiso 1 1 calc R U .
C15 C 1.1135(2) 0.3050(2) 0.79171(13) 0.0343(6) Uani 1 1 d . . .
H15 H 1.1741 0.2767 0.7672 0.041 Uiso 1 1 calc R U .
C16 C 1.1206(2) 0.4159(2) 0.81074(13) 0.0348(6) Uani 1 1 d . . .
H16 H 1.1862 0.4643 0.8000 0.042 Uiso 1 1 calc R U .
C17 C 1.0311(3) 0.4552(2) 0.84549(15) 0.0388(6) Uani 1 1 d . . .
H17 H 1.0342 0.5317 0.8585 0.047 Uiso 1 1 calc R U .
C18 C 0.9355(3) 0.3838(2) 0.86191(14) 0.0326(5) Uani 1 1 d . . .
H18 H 0.8740 0.4134 0.8855 0.039 Uiso 1 1 calc R U .
C19 C 1.1943(3) 0.2559(2) 1.01507(14) 0.0347(6) Uani 1 1 d . . .
H19A H 1.1416 0.2651 0.9666 0.042 Uiso 1 1 calc R U .
H19B H 1.2893 0.2334 1.0168 0.042 Uiso 1 1 calc R U .
C20 C 1.1934(3) 0.3627(2) 1.05495(15) 0.0409(6) Uani 1 1 d . . .
H20A H 1.1064 0.4043 1.0373 0.049 Uiso 1 1 calc R U .
H20B H 1.2712 0.4118 1.0534 0.049 Uiso 1 1 calc R U .
C21 C 1.2076(3) 0.3187(2) 1.12763(15) 0.0455(7) Uani 1 1 d . . .
H21A H 1.3035 0.2975 1.1506 0.055 Uiso 1 1 calc R U .
H21B H 1.1759 0.3746 1.1560 0.055 Uiso 1 1 calc R U .
C22 C 1.1168(3) 0.2196(3) 1.11409(15) 0.0463(7) Uani 1 1 d . . .
H22A H 1.1460 0.1639 1.1513 0.056 Uiso 1 1 calc R U .
H22B H 1.0206 0.2414 1.1102 0.056 Uiso 1 1 calc R U .
C23 C 1.1412(3) -0.0617(2) 0.85669(13) 0.0379(6) Uani 1 1 d . . .
H23A H 1.0556 -0.0234 0.8317 0.045 Uiso 1 1 calc R U .
H23B H 1.1313 -0.1429 0.8470 0.045 Uiso 1 1 calc R U .
C24 C 1.2632(3) -0.0148(3) 0.83627(15) 0.0429(7) Uani 1 1 d . . .
H24A H 1.2568 0.0675 0.8307 0.052 Uiso 1 1 calc R U .
H24B H 1.2727 -0.0492 0.7934 0.052 Uiso 1 1 calc R U .
C25 C 1.3801(3) -0.0481(3) 0.89724(14) 0.0392(6) Uani 1 1 d . . .
H25A H 1.4074 -0.1269 0.8936 0.047 Uiso 1 1 calc R U .
H25B H 1.4608 0.0008 0.9016 0.047 Uiso 1 1 calc R U .
C26 C 1.3192(2) -0.0324(2) 0.95691(13) 0.0331(6) Uani 1 1 d . . .
H26A H 1.3532 -0.0910 0.9919 0.040 Uiso 1 1 calc R U .
H26B H 1.3448 0.0417 0.9784 0.040 Uiso 1 1 calc R U .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Sr1 O1 180.00(9) . 3_757
O1 Sr1 O2 90.92(6) . .
O1 Sr1 O2 89.08(6) 3_757 .
O1 Sr1 O2 89.08(6) . 3_757
O1 Sr1 O2 90.92(6) 3_757 3_757
O2 Sr1 O2 180.0 . 3_757
O1 Sr1 Si1 86.52(5) . .
O1 Sr1 Si1 93.48(5) 3_757 .
O2 Sr1 Si1 90.24(4) . .
O2 Sr1 Si1 89.76(4) 3_757 .
O1 Sr1 Si1 93.48(5) . 3_757
O1 Sr1 Si1 86.52(5) 3_757 3_757
O2 Sr1 Si1 89.76(4) . 3_757
O2 Sr1 Si1 90.24(4) 3_757 3_757
Si1 Sr1 Si1 180.00(2) . 3_757
C1 Si1 C7 101.79(10) . .
C1 Si1 C13 103.64(10) . .
C7 Si1 C13 104.85(10) . .
C1 Si1 Sr1 123.28(8) . .
C7 Si1 Sr1 106.50(7) . .
C13 Si1 Sr1 114.72(7) . .
C19 O1 C22 109.71(19) . .
C19 O1 Sr1 128.63(14) . .
C22 O1 Sr1 119.87(15) . .
C23 O2 C26 107.96(18) . .
C23 O2 Sr1 127.77(14) . .
C26 O2 Sr1 123.89(14) . .
C2 C1 C6 116.8(2) . .
C2 C1 Si1 124.62(18) . .
C6 C1 Si1 118.52(18) . .
C3 C2 C1 121.7(2) . .
C3 C2 H2 119.1 . .
C1 C2 H2 119.1 . .
C2 C3 C4 120.1(3) . .
C2 C3 H3 119.9 . .
C4 C3 H3 119.9 . .
C5 C4 C3 119.8(2) . .
C5 C4 H4 120.1 . .
C3 C4 H4 120.1 . .
C4 C5 C6 119.5(3) . .
C4 C5 H5 120.2 . .
C6 C5 H5 120.2 . .
C5 C6 C1 122.0(3) . .
C5 C6 H6 119.0 . .
C1 C6 H6 119.0 . .
C12 C7 C8 115.9(2) . .
C12 C7 Si1 120.08(17) . .
C8 C7 Si1 123.61(17) . .
C9 C8 C7 122.1(2) . .
C9 C8 H8 118.9 . .
C7 C8 H8 118.9 . .
C10 C9 C8 120.2(2) . .
C10 C9 H9 119.9 . .
C8 C9 H9 119.9 . .
C9 C10 C11 119.6(2) . .
C9 C10 H10 120.2 . .
C11 C10 H10 120.2 . .
C12 C11 C10 119.7(2) . .
C12 C11 H11 120.1 . .
C10 C11 H11 120.1 . .
C11 C12 C7 122.5(2) . .
C11 C12 H12 118.7 . .
C7 C12 H12 118.7 . .
C18 C13 C14 115.6(2) . .
C18 C13 Si1 125.56(17) . .
C14 C13 Si1 118.33(18) . .
C15 C14 C13 122.4(2) . .
C15 C14 H14 118.8 . .
C13 C14 H14 118.8 . .
C16 C15 C14 120.5(2) . .
C16 C15 H15 119.8 . .
C14 C15 H15 119.8 . .
C17 C16 C15 118.8(2) . .
C17 C16 H16 120.6 . .
C15 C16 H16 120.6 . .
C16 C17 C18 120.7(3) . .
C16 C17 H17 119.7 . .
C18 C17 H17 119.7 . .
C13 C18 C17 122.1(2) . .
C13 C18 H18 118.9 . .
C17 C18 H18 118.9 . .
O1 C19 C20 104.4(2) . .
O1 C19 H19A 110.9 . .
C20 C19 H19A 110.9 . .
O1 C19 H19B 110.9 . .
C20 C19 H19B 110.9 . .
H19A C19 H19B 108.9 . .
C19 C20 C21 102.2(2) . .
C19 C20 H20A 111.3 . .
C21 C20 H20A 111.3 . .
C19 C20 H20B 111.3 . .
C21 C20 H20B 111.3 . .
H20A C20 H20B 109.2 . .
C22 C21 C20 101.8(2) . .
C22 C21 H21A 111.4 . .
C20 C21 H21A 111.4 . .
C22 C21 H21B 111.4 . .
C20 C21 H21B 111.4 . .
H21A C21 H21B 109.3 . .
O1 C22 C21 105.2(2) . .
O1 C22 H22A 110.7 . .
C21 C22 H22A 110.7 . .
O1 C22 H22B 110.7 . .
C21 C22 H22B 110.7 . .
H22A C22 H22B 108.8 . .
O2 C23 C24 104.7(2) . .
O2 C23 H23A 110.8 . .
C24 C23 H23A 110.8 . .
O2 C23 H23B 110.8 . .
C24 C23 H23B 110.8 . .
H23A C23 H23B 108.9 . .
C23 C24 C25 101.3(2) . .
C23 C24 H24A 111.5 . .
C25 C24 H24A 111.5 . .
C23 C24 H24B 111.5 . .
C25 C24 H24B 111.5 . .
H24A C24 H24B 109.3 . .
C26 C25 C24 102.8(2) . .
C26 C25 H25A 111.2 . .
C24 C25 H25A 111.2 . .
C26 C25 H25B 111.2 . .
C24 C25 H25B 111.2 . .
H25A C25 H25B 109.1 . .
O2 C26 C25 106.9(2) . .
O2 C26 H26A 110.3 . .
C25 C26 H26A 110.3 . .
O2 C26 H26B 110.3 . .
C25 C26 H26B 110.3 . .
H26A C26 H26B 108.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sr1 O1 2.5171(17) .
Sr1 O1 2.5171(17) 3_757
Sr1 O2 2.5690(17) .
Sr1 O2 2.5690(17) 3_757
Sr1 Si1 3.2745(7) .
Sr1 Si1 3.2746(7) 3_757
Si1 C1 1.909(2) .
Si1 C7 1.915(2) .
Si1 C13 1.918(2) .
O1 C19 1.450(3) .
O1 C22 1.466(3) .
O2 C23 1.450(3) .
O2 C26 1.455(3) .
C1 C2 1.395(3) .
C1 C6 1.402(3) .
C2 C3 1.389(3) .
C2 H2 0.9500 .
C3 C4 1.389(4) .
C3 H3 0.9500 .
C4 C5 1.381(4) .
C4 H4 0.9500 .
C5 C6 1.395(4) .
C5 H5 0.9500 .
C6 H6 0.9500 .
C7 C12 1.403(3) .
C7 C8 1.403(3) .
C8 C9 1.389(3) .
C8 H8 0.9500 .
C9 C10 1.379(3) .
C9 H9 0.9500 .
C10 C11 1.387(3) .
C10 H10 0.9500 .
C11 C12 1.386(3) .
C11 H11 0.9500 .
C12 H12 0.9500 .
C13 C18 1.394(3) .
C13 C14 1.400(3) .
C14 C15 1.389(3) .
C14 H14 0.9500 .
C15 C16 1.377(4) .
C15 H15 0.9500 .
C16 C17 1.372(4) .
C16 H16 0.9500 .
C17 C18 1.396(3) .
C17 H17 0.9500 .
C18 H18 0.9500 .
C19 C20 1.513(4) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 C21 1.534(4) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 C22 1.479(4) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 C24 1.513(4) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 C25 1.516(4) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 C26 1.510(4) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
C6 C1 C2 C3 0.9(3)
Si1 C1 C2 C3 -177.03(18)
C1 C2 C3 C4 -0.5(4)
C2 C3 C4 C5 0.0(4)
C3 C4 C5 C6 0.0(4)
C4 C5 C6 C1 0.5(4)
C2 C1 C6 C5 -0.9(4)
Si1 C1 C6 C5 177.1(2)
C12 C7 C8 C9 -0.3(3)
Si1 C7 C8 C9 172.17(17)
C7 C8 C9 C10 1.2(3)
C8 C9 C10 C11 -0.6(4)
C9 C10 C11 C12 -0.8(4)
C10 C11 C12 C7 1.7(4)
C8 C7 C12 C11 -1.1(3)
Si1 C7 C12 C11 -173.88(19)
C18 C13 C14 C15 2.0(3)
Si1 C13 C14 C15 -170.00(19)
C13 C14 C15 C16 -0.8(4)
C14 C15 C16 C17 -0.6(4)
C15 C16 C17 C18 0.7(4)
C14 C13 C18 C17 -2.0(4)
Si1 C13 C18 C17 169.4(2)
C16 C17 C18 C13 0.7(4)
C22 O1 C19 C20 -11.3(3)
Sr1 O1 C19 C20 153.13(18)
O1 C19 C20 C21 32.0(3)
C19 C20 C21 C22 -40.8(3)
C19 O1 C22 C21 -14.9(3)
Sr1 O1 C22 C21 179.05(19)
C20 C21 C22 O1 34.3(3)
C26 O2 C23 C24 -25.0(3)
Sr1 O2 C23 C24 148.10(17)
O2 C23 C24 C25 38.9(3)
C23 C24 C25 C26 -37.7(3)
C23 O2 C26 C25 0.6(3)
Sr1 O2 C26 C25 -172.80(16)
C24 C25 C26 O2 23.7(3)
