A microporous Cd-MOF based on a hexavalent silicon-centred connector and luminescence sensing of small molecules
Tian, Hong-Rui; Gao, Chao-Ying; Yang, Yang; Ai, Jing; Liu, Chao; Xu, Zhen-Guo; Sun, Zhong-Ming; New J. Chem. 41 (2017) 1137–; doi:10.1039/C6NJ03470E

data_7055924
_publ_section_title
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 A microporous Cd-MOF based on a hexavalent silicon-centred connector and
 luminescence sensing of small molecules
;
_journal_issue                   3
_journal_name_full               'New J. Chem.'
_journal_page_first              1137
_journal_paper_doi               10.1039/C6NJ03470E
_journal_volume                  41
_journal_year                    2017
_chemical_formula_moiety
'0.03(C100 H64 Cd12 O68 Si4), 0.12(C4 H3 N O), 0.12(H2 O)'
_chemical_formula_sum            'C3.52 H2.55 Cd0.36 N0.12 O2.3 Si0.12'
_chemical_formula_weight         127.61
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2016-09-20
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_audit_update_record
;
2016-09-20 deposited with the CCDC.
2016-12-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.3950(10)
_cell_angle_gamma                90
_cell_formula_units_Z            33
_cell_length_a                   10.4060(4)
_cell_length_b                   27.2442(9)
_cell_length_c                   13.1722(5)
_cell_measurement_reflns_used    7831
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.131
_cell_measurement_theta_min      2.272
_cell_volume                     3647.3(2)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruken APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_unetI/netI     0.0348
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            23109
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.137
_diffrn_reflns_theta_min         1.750
_exptl_absorpt_coefficient_mu    1.846
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.5485
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1170 before and 0.0413 after correction.
The Ratio of minimum to maximum transmission is 0.7359.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.917
_exptl_crystal_description       block
_exptl_crystal_F_000             2048
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.304
_refine_diff_density_min         -1.019
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     495
_refine_ls_number_reflns         7273
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0318
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0385P)^2^+6.6582P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0817
_refine_ls_wR_factor_ref         0.0848
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6346
_reflns_number_total             7273
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6nj03470e2.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 7055924.cif.'
_cod_original_formula_sum        'C3.52 H2.55 Cd0.36 N0.12 O2.30 Si0.12'
_cod_database_code               7055924
_shelxl_version_number           2014-3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(N1) = Uanis(N1')
Uanis(C26) = Uanis(C26')
Uanis(C27) = Uanis(C27')
3. Others
 Sof(N1')=Sof(C26')=Sof(C27')=1-FVAR(1)
 Sof(N1)=Sof(C26)=Sof(C27)=FVAR(1)
4.a Free rotating group:
 O6W(H6WA,H6WB)
4.b Rotating group:
 O4W(H4WA,H4WB), O5W(H5WA,H5WB)
4.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C7(H7), C11(H11), C13(H13), C15(H15), C19(H19), C21(H21),
 C23(H23)
4.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C29(H29A,H29B,H29C)
;
_shelx_res_checksum              91722
_olex2_submission_special_instructions 'No special instructions were received'