Regulation of the pore size by shifting the coordination sites of ligands in two MOFs: enhancement of CO2 uptake and selective sensing of nitrobenzene.
Parshamoni, Srinivasulu; Telangae, Jyothi; Konar, Sanjit; Dalton transactions (Cambridge, England : 2003) 44 (2015) 20926–20935; doi:10.1039/c5dt01976a

data_7037043
_publ_section_title
;
 Regulation of the pore size by shifting the coordination sites of ligands
 in two MOFs: enhancement of CO2 uptake and selective sensing of
 nitrobenzene.
;
_journal_issue                   48
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              20926
_journal_page_last               20935
_journal_paper_doi               10.1039/c5dt01976a
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C52 H36 Cd2 N8 O12 S2'
_chemical_formula_sum            'C52 H36 Cd2 N8 O12 S2'
_chemical_formula_weight         1253.81
_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   geom
_audit_creation_date             2015-10-23
_audit_creation_method
;
Olex2 1.2-dev
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r3563)
;
_audit_update_record
;
2015-10-24 deposited with the CCDC.
2015-10-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.735(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.0805(4)
_cell_length_b                   25.5412(9)
_cell_length_c                   19.3453(7)
_cell_measurement_reflns_used    9709
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.63
_cell_measurement_theta_min      2.18
_cell_volume                     6250.5(4)
_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  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1143
_diffrn_reflns_av_unetI/netI     0.0849
_diffrn_reflns_laue_measured_fraction_full 0.996
_diffrn_reflns_laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            73076
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.115
_diffrn_reflns_theta_max         25.115
_diffrn_reflns_theta_min         1.349
_exptl_absorpt_coefficient_mu    0.806
_exptl_absorpt_correction_T_max  0.754
_exptl_absorpt_correction_T_min  0.727
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.
wR2(int) was 0.0846 before and 0.0623 after correction.
The Ratio of minimum to maximum transmission is 0.9121.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_description       block
_exptl_crystal_F_000             2512
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.419
_refine_diff_density_min         -0.513
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.890
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     685
_refine_ls_number_reflns         11163
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.890
_refine_ls_R_factor_all          0.0698
_refine_ls_R_factor_gt           0.0381
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0178P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0640
_refine_ls_wR_factor_ref         0.0705
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7095
_reflns_number_total             11163
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt01976a2.cif
_cod_data_source_block           compoind_2_0m_sq
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7037043--7037044.cif.
;
_cod_database_code               7037043
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C25(H25), C24(H24), C3(H3), C21(H21), C2(H2), C28(H28), C27(H27), C6(H6),
 C12(H12), C17(H17), C10(H10), C29(H29), C11(H11), C22(H22), C9(H9), C30(H30),
 C5(H5), C13(H13), C18(H18), C15(H15), C14(H14), C46(H46), C39(H39), C41(H41),
 C42(H42), C43(H43), C36(H36), C35(H35), C37(H37), C44(H44), C40(H40), C49(H49),
  C47(H47), C50(H50), C51(H51), C52(H52)
;
_shelx_res_checksum              92894
_shelx_fab_checksum              76039
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'