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_7037044
_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         'C53 H40 Cd2 N8 O12 S2'
_chemical_formula_sum            'C53 H40 Cd2 N8 O12 S2'
_chemical_formula_weight         1269.85
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2015-10-07
_audit_creation_method
;
Olex2 1.2-dev
(compiled 2015.09.07 svn.r3215 for OlexSys, GUI svn.r3563)
;
_audit_update_record
;
2015-10-23 deposited with the CCDC.
2015-10-29 downloaded from the CCDC.
;
_cell_angle_alpha                114.001(9)
_cell_angle_beta                 96.223(10)
_cell_angle_gamma                116.157(9)
_cell_formula_units_Z            2
_cell_length_a                   14.737(2)
_cell_length_b                   15.301(2)
_cell_length_c                   15.801(2)
_cell_measurement_reflns_used    5616
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.171
_cell_measurement_theta_min      2.591
_cell_volume                     2735.8(8)
_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)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_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  0.1403
_diffrn_reflns_av_unetI/netI     0.1262
_diffrn_reflns_laue_measured_fraction_full 0.978
_diffrn_reflns_laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22646
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.238
_diffrn_reflns_theta_max         25.238
_diffrn_reflns_theta_min         1.644
_exptl_absorpt_coefficient_mu    0.921
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5875
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.
wR2(int) was 0.1108 before and 0.0708 after correction.
The Ratio of minimum to maximum transmission is 0.7884.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_description       block
_exptl_crystal_F_000             1276
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.23
_refine_diff_density_max         2.638
_refine_diff_density_min         -2.120
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     695
_refine_ls_number_reflns         9684
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.1372
_refine_ls_R_factor_gt           0.0879
_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/[\s^2^(Fo^2^)+(0.0733P)^2^+15.2276P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1984
_refine_ls_wR_factor_ref         0.2301
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6136
_reflns_number_total             9684
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt01976a2.cif
_cod_data_source_block           compound_1_0m_sq
_cod_depositor_comments
'Adding full bibliography for 7037043--7037044.cif.'
_cod_original_cell_volume        2735.9(8)
_cod_database_code               7037044
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 C016, C01G, C01P, C01N, C01T, C01Q, C024, O01V, O01M, Cd02
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Aromatic/amide H refined with riding coordinates:
 C00M(H00M), C00O(H00O), N00P(H00P), C00U(H00U), C00X(H00X), C010(H010),
 C011(H011), C012(H012), C013(H013), C014(H014), C015(H015), C017(H017),
 C018(H018), C019(H019), C01A(H01A), C01D(H01D), C01E(H01E), C01F(H01F),
 C01G(H01G), C01H(H01H), C01I(H01I), C01J(H01J), C01K(H01K), C01L(H01L),
 C01O(H01O), C01P(H01P), C01Q(H01Q), C01R(H01R), C01T(H01T), C01W(H01W),
 C01X(H01X), C01Y(H01Y), C01Z(H01Z), C020(H020), C021(H021), C022(H022),
 C023(H023)
3.b Idealised Me refined as rotating group:
 C025(H02A,H02B,H02C)
;
_shelx_res_checksum              94434
_shelx_fab_checksum              78879
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'