#------------------------------------------------------------------------------
#$Date: 2020-05-13 04:33:53 +0300 (Wed, 13 May 2020) $
#$Revision: 252004 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/04/7240498.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_7240498
loop_
_publ_author_name
'Yuan, Baoling'
'Tang, Yuan'
'Gou, Gaozhang'
'Dan, Wenyan'
'Li, Liangchun'
_publ_section_title
;
 In Situ Selective Ligand Transformation from Si−H to Si−OH
 for Synergistic Assembly of Hydrogen-bonded Metal−Organic
 Frameworks
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE00629G
_journal_year                    2020
_chemical_formula_moiety         'C24 H23 N O10 Si Zn2'
_chemical_formula_sum            'C24 H23 N O10 Si Zn2'
_chemical_formula_weight         644.30
_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
;
2020-04-04 deposited with the CCDC.	2020-05-12 downloaded from the CCDC.
;
_cell_angle_alpha                113.61(3)
_cell_angle_beta                 91.56(2)
_cell_angle_gamma                106.97(3)
_cell_formula_units_Z            2
_cell_length_a                   12.513(3)
_cell_length_b                   13.386(3)
_cell_length_c                   14.866(3)
_cell_measurement_reflns_used    5638
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.572
_cell_measurement_theta_min      2.241
_cell_volume                     2152.6(11)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0777
_diffrn_reflns_av_unetI/netI     0.0981
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18444
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         3.032
_exptl_absorpt_coefficient_mu    1.177
_exptl_absorpt_correction_T_max  0.670
_exptl_absorpt_correction_T_min  0.631
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.994
_exptl_crystal_description       block
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.380
_exptl_crystal_size_min          0.340
_refine_diff_density_max         1.116
_refine_diff_density_min         -0.790
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     357
_refine_ls_number_reflns         8292
_refine_ls_number_restraints     74
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0846
_refine_ls_R_factor_gt           0.0612
_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/[σ²(Fo²)+(0.0091P)²+6.1885P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1373
_refine_ls_wR_factor_ref         0.1464
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5860
_reflns_number_total             8292
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce00629g2.cif
_cod_data_source_block           SiMOF-1
_cod_original_cell_volume        2152.4(9)
_cod_database_code               7240498
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.650
_shelx_estimated_absorpt_t_max   0.690
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.24820(4) 0.06004(4) 1.07248(4) 0.03455(15) Uani 1 1 d . . . . .
Zn2 Zn -0.03447(4) 0.08041(5) 1.09756(4) 0.03754(16) Uani 1 1 d . . . . .
Si1 Si 0.44921(10) 0.45687(11) 0.72022(8) 0.0339(3) Uani 1 1 d . . . . .
O1 O 0.2953(3) 0.1521(3) 0.9978(2) 0.0472(9) Uani 1 1 d . . . . .
O2 O 0.1417(3) 0.0587(3) 0.8794(2) 0.0482(9) Uani 1 1 d . . . . .
O3 O 0.3140(3) 0.1282(3) 0.2131(2) 0.0452(8) Uani 1 1 d . . . . .
O4 O 0.2822(3) 0.2863(3) 0.2213(2) 0.0438(8) Uani 1 1 d . . . . .
O5 O 0.1578(3) 0.8386(3) 0.8795(3) 0.0547(9) Uani 1 1 d . . . . .
O6 O 0.3039(3) 0.9305(3) 1.0043(2) 0.0489(9) Uani 1 1 d . . . . .
O7 O 0.5862(3) 0.5018(3) 0.7557(2) 0.0424(8) Uani 1 1 d . . . . .
H7 H 0.616866 0.552894 0.738541 0.064 Uiso 1 1 calc R U . . .
O8 O 0.0847(2) -0.0037(3) 1.0587(2) 0.0356(7) Uani 1 1 d . . . . .
H8 H 0.069482 -0.057044 1.078351 0.043 Uiso 1 1 d R U . . .
O9 O 0.0791(3) 0.2326(3) 1.0998(3) 0.0582(10) Uani 1 1 d . . . . .
H9B H 0.136821 0.212101 1.084252 0.070 Uiso 1 1 d R U . . .
H9C H 0.098844 0.274355 1.162080 0.070 Uiso 1 1 d R U . . .
O10 O 0.0209(4) 0.1516(4) 1.2521(3) 0.0693(12) Uani 1 1 d D U . . .
N1 N 0.0552(13) 0.1205(13) 1.3886(8) 0.133(3) Uani 0.571(7) 1 d D U P A 1
N1' N 0.0295(17) 0.2730(16) 1.4124(11) 0.133(3) Uani 0.429(7) 1 d D . P A 2
C1 C 0.2373(4) 0.1330(4) 0.9182(3) 0.0384(10) Uani 1 1 d . . . . .
C2 C 0.2894(4) 0.2097(4) 0.8675(3) 0.0408(11) Uani 1 1 d . . . . .
C3 C 0.2378(4) 0.1898(5) 0.7772(4) 0.0557(15) Uani 1 1 d . . . . .
H3 H 0.169772 0.129540 0.747146 0.067 Uiso 1 1 calc R U . . .
C4 C 0.2867(4) 0.2598(5) 0.7284(4) 0.0508(14) Uani 1 1 d . . . . .
H4 H 0.251197 0.243876 0.666075 0.061 Uiso 1 1 calc R U . . .
C5 C 0.3864(4) 0.3516(4) 0.7725(3) 0.0382(10) Uani 1 1 d . . . . .
C6 C 0.4387(5) 0.3682(6) 0.8634(4) 0.072(2) Uani 1 1 d . . . . .
H6 H 0.506859 0.428131 0.893952 0.087 Uiso 1 1 calc R U . . .
C7 C 0.3918(5) 0.2973(6) 0.9102(4) 0.073(2) Uani 1 1 d . . . . .
H7A H 0.429637 0.309281 0.970203 0.088 Uiso 1 1 calc R U . . .
C8 C 0.3128(4) 0.2302(4) 0.2610(3) 0.0380(10) Uani 1 1 d . . . . .
C9 C 0.3486(4) 0.2853(4) 0.3722(3) 0.0389(10) Uani 1 1 d . . . . .
C10 C 0.3399(4) 0.3932(4) 0.4289(3) 0.0436(11) Uani 1 1 d . . . . .
H10 H 0.314346 0.431787 0.397742 0.052 Uiso 1 1 calc R U . . .
C11 C 0.3690(4) 0.4437(4) 0.5318(3) 0.0446(11) Uani 1 1 d . . . . .
H11 H 0.362745 0.516077 0.568588 0.054 Uiso 1 1 calc R U . . .
C12 C 0.4078(4) 0.3876(4) 0.5816(3) 0.0359(10) Uani 1 1 d . . . . .
C13 C 0.4176(5) 0.2792(5) 0.5227(4) 0.0531(13) Uani 1 1 d . . . . .
H13 H 0.443880 0.240327 0.553159 0.064 Uiso 1 1 calc R U . . .
C14 C 0.3888(5) 0.2298(4) 0.4206(4) 0.0537(14) Uani 1 1 d . . . . .
H14 H 0.396343 0.158193 0.383294 0.064 Uiso 1 1 calc R U . . .
C15 C 0.2486(4) 0.8473(4) 0.9215(3) 0.0412(11) Uani 1 1 d . . . . .
C16 C 0.3007(4) 0.7563(4) 0.8718(3) 0.0382(10) Uani 1 1 d . . . . .
C17 C 0.2340(4) 0.6515(4) 0.7937(4) 0.0439(11) Uani 1 1 d . . . . .
H17 H 0.159281 0.640609 0.772167 0.053 Uiso 1 1 calc R U . . .
C18 C 0.2794(4) 0.5650(4) 0.7489(3) 0.0454(12) Uani 1 1 d . . . . .
H18 H 0.233349 0.494737 0.699291 0.054 Uiso 1 1 calc R U . . .
C19 C 0.3927(4) 0.5798(4) 0.7759(3) 0.0358(10) Uani 1 1 d . . . . .
C20 C 0.4580(4) 0.6851(4) 0.8523(3) 0.0372(10) Uani 1 1 d . . . . .
H20 H 0.533622 0.697414 0.872200 0.045 Uiso 1 1 calc R U . . .
C21 C 0.4121(4) 0.7729(4) 0.8998(3) 0.0410(11) Uani 1 1 d . . . . .
H21 H 0.457326 0.842700 0.950551 0.049 Uiso 1 1 calc R U . . .
C22 C 0.0401(14) 0.0911(12) 1.2911(9) 0.123(4) Uani 0.571(7) 1 d D U P A 1
H22 H 0.044219 0.019460 1.249034 0.147 Uiso 0.571(7) 1 calc R U P A 1
C23 C 0.0996(18) 0.0581(15) 1.4332(13) 0.172(6) Uani 0.571(7) 1 d D U P A 1
H23A H 0.103509 0.093955 1.504052 0.259 Uiso 0.571(7) 1 calc R U P A 1
H23B H 0.050440 -0.020656 1.406939 0.259 Uiso 0.571(7) 1 calc R U P A 1
H23C H 0.174019 0.060173 1.417781 0.259 Uiso 0.571(7) 1 calc R U P A 1
C24 C 0.0312(19) 0.2247(16) 1.4541(13) 0.149(5) Uani 0.571(7) 1 d D U P A 1
H24A H 0.045347 0.236379 1.521991 0.224 Uiso 0.571(7) 1 calc R U P A 1
H24B H 0.079303 0.290295 1.446475 0.224 Uiso 0.571(7) 1 calc R U P A 1
H24C H -0.046622 0.215385 1.436694 0.224 Uiso 0.571(7) 1 calc R U P A 1
C22' C 0.0165(18) 0.2431(13) 1.3150(10) 0.123(4) Uani 0.429(7) 1 d D . P A 2
H22' H 0.003226 0.295149 1.293190 0.147 Uiso 0.429(7) 1 calc R U P A 2
C23' C 0.025(2) 0.3864(18) 1.4842(14) 0.172(6) Uani 0.429(7) 1 d D . P A 2
H23D H 0.036209 0.392639 1.550617 0.259 Uiso 0.429(7) 1 calc R U P A 2
H23E H 0.083886 0.447215 1.478234 0.259 Uiso 0.429(7) 1 calc R U P A 2
H23F H -0.047221 0.392752 1.470084 0.259 Uiso 0.429(7) 1 calc R U P A 2
C24' C 0.093(2) 0.225(2) 1.4591(18) 0.149(5) Uani 0.429(7) 1 d D . P A 2
H24D H 0.093080 0.257077 1.529480 0.224 Uiso 0.429(7) 1 calc R U P A 2
H24E H 0.058959 0.142478 1.431230 0.224 Uiso 0.429(7) 1 calc R U P A 2
H24F H 0.170176 0.243818 1.446940 0.224 Uiso 0.429(7) 1 calc R U P A 2
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'
N N 0.0061 0.0033 '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'
Zn Zn 0.2839 1.4301 '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
_geom_angle_publ_flag
O8 Zn1 O1 113.02(14) . . ?
O8 Zn1 O3 108.92(14) . 1_556 ?
O1 Zn1 O3 118.15(14) . 1_556 ?
O8 Zn1 O6 107.43(14) . 1_545 ?
O1 Zn1 O6 101.86(16) . 1_545 ?
O3 Zn1 O6 106.52(15) 1_556 1_545 ?
O8 Zn1 Zn2 40.97(9) . 2_557 ?
O1 Zn1 Zn2 84.68(9) . 2_557 ?
O3 Zn1 Zn2 149.76(10) 1_556 2_557 ?
O6 Zn1 Zn2 85.89(10) 1_545 2_557 ?
O8 Zn2 O5 173.81(13) . 2_567 ?
O8 Zn2 O9 91.37(14) . . ?
O5 Zn2 O9 87.53(15) 2_567 . ?
O8 Zn2 O10 94.97(16) . . ?
O5 Zn2 O10 91.06(17) 2_567 . ?
O9 Zn2 O10 87.18(17) . . ?
O8 Zn2 O2 90.58(13) . 2_557 ?
O5 Zn2 O2 91.47(15) 2_567 2_557 ?
O9 Zn2 O2 170.75(14) . 2_557 ?
O10 Zn2 O2 83.65(16) . 2_557 ?
O8 Zn2 O8 82.14(12) . 2_557 ?
O5 Zn2 O8 91.84(13) 2_567 2_557 ?
O9 Zn2 O8 93.39(14) . 2_557 ?
O10 Zn2 O8 177.07(17) . 2_557 ?
O2 Zn2 O8 95.83(13) 2_557 2_557 ?
O8 Zn2 Zn1 107.60(8) . 2_557 ?
O5 Zn2 Zn1 67.76(10) 2_567 2_557 ?
O9 Zn2 Zn1 118.39(11) . 2_557 ?
O10 Zn2 Zn1 144.53(12) . 2_557 ?
O2 Zn2 Zn1 69.46(9) 2_557 2_557 ?
O8 Zn2 Zn1 37.01(8) 2_557 2_557 ?
O7 Si1 C5 106.29(19) . . ?
O7 Si1 C12 112.72(19) . . ?
C5 Si1 C12 110.5(2) . . ?
O7 Si1 C19 110.26(19) . . ?
C5 Si1 C19 107.4(2) . . ?
C12 Si1 C19 109.4(2) . . ?
C1 O1 Zn1 123.1(3) . . ?
C1 O2 Zn2 136.6(3) . 2_557 ?
C8 O3 Zn1 113.3(3) . 1_554 ?
C15 O5 Zn2 140.6(3) . 2_567 ?
C15 O6 Zn1 120.4(3) . 1_565 ?
Zn1 O8 Zn2 129.80(16) . . ?
Zn1 O8 Zn2 102.01(13) . 2_557 ?
Zn2 O8 Zn2 97.86(12) . 2_557 ?
C22' O10 Zn2 126.8(9) . . ?
C22 O10 Zn2 120.5(7) . . ?
C22 N1 C23 123.5(11) . . ?
C22 N1 C24 117.5(11) . . ?
C23 N1 C24 118.9(11) . . ?
C22' N1' C24' 122.2(13) . . ?
C22' N1' C23' 121.3(13) . . ?
C24' N1' C23' 111.9(12) . . ?
O2 C1 O1 125.8(4) . . ?
O2 C1 C2 118.3(4) . . ?
O1 C1 C2 115.9(4) . . ?
C3 C2 C7 119.2(4) . . ?
C3 C2 C1 120.3(4) . . ?
C7 C2 C1 120.5(4) . . ?
C2 C3 C4 120.8(4) . . ?
C5 C4 C3 120.7(4) . . ?
C4 C5 C6 117.3(4) . . ?
C4 C5 Si1 123.7(3) . . ?
C6 C5 Si1 118.9(4) . . ?
C5 C6 C7 121.8(5) . . ?
C2 C7 C6 120.1(5) . . ?
O4 C8 O3 123.7(4) . . ?
O4 C8 C9 118.7(4) . . ?
O3 C8 C9 117.5(4) . . ?
C10 C9 C14 118.7(4) . . ?
C10 C9 C8 119.7(4) . . ?
C14 C9 C8 121.6(4) . . ?
C11 C10 C9 120.5(5) . . ?
C10 C11 C12 121.3(5) . . ?
C13 C12 C11 117.3(4) . . ?
C13 C12 Si1 121.4(4) . . ?
C11 C12 Si1 121.3(3) . . ?
C14 C13 C12 121.0(5) . . ?
C13 C14 C9 121.2(5) . . ?
O5 C15 O6 125.0(5) . . ?
O5 C15 C16 118.3(4) . . ?
O6 C15 C16 116.7(4) . . ?
C21 C16 C17 119.3(4) . . ?
C21 C16 C15 121.7(4) . . ?
C17 C16 C15 119.0(4) . . ?
C18 C17 C16 120.0(4) . . ?
C17 C18 C19 121.8(4) . . ?
C20 C19 C18 117.3(4) . . ?
C20 C19 Si1 121.6(4) . . ?
C18 C19 Si1 120.7(3) . . ?
C19 C20 C21 121.4(4) . . ?
C16 C21 C20 120.2(4) . . ?
O10 C22 N1 125.2(12) . . ?
O10 C22' N1' 124.4(14) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O8 1.943(3) . ?
Zn1 O1 1.951(3) . ?
Zn1 O3 1.954(3) 1_556 ?
Zn1 O6 1.964(3) 1_545 ?
Zn1 Zn2 3.1570(15) 2_557 ?
Zn2 O8 2.080(3) . ?
Zn2 O5 2.094(4) 2_567 ?
Zn2 O9 2.103(4) . ?
Zn2 O10 2.108(4) . ?
Zn2 O2 2.112(3) 2_557 ?
Zn2 O8 2.116(3) 2_557 ?
Si1 O7 1.636(3) . ?
Si1 C5 1.864(5) . ?
Si1 C12 1.872(4) . ?
Si1 C19 1.874(5) . ?
O1 C1 1.264(5) . ?
O2 C1 1.249(5) . ?
O3 C8 1.267(6) . ?
O4 C8 1.254(6) . ?
O5 C15 1.232(6) . ?
O6 C15 1.280(6) . ?
O10 C22' 1.225(9) . ?
O10 C22 1.237(9) . ?
N1 C22 1.332(8) . ?
N1 C23 1.462(9) . ?
N1 C24 1.468(9) . ?
N1' C22' 1.329(9) . ?
N1' C24' 1.471(9) . ?
N1' C23' 1.483(9) . ?
C1 C2 1.517(6) . ?
C2 C3 1.362(7) . ?
C2 C7 1.379(7) . ?
C3 C4 1.419(7) . ?
C4 C5 1.383(6) . ?
C5 C6 1.388(7) . ?
C6 C7 1.398(7) . ?
C8 C9 1.505(6) . ?
C9 C10 1.388(7) . ?
C9 C14 1.397(7) . ?
C10 C11 1.388(6) . ?
C11 C12 1.410(7) . ?
C12 C13 1.407(7) . ?
C13 C14 1.377(7) . ?
C15 C16 1.491(7) . ?
C16 C21 1.371(7) . ?
C16 C17 1.404(6) . ?
C17 C18 1.376(7) . ?
C18 C19 1.397(7) . ?
C19 C20 1.393(6) . ?
C20 C21 1.400(7) . ?
