Two metal‒organic frameworks based on a flexible benzimidazole carboxylic acid ligand: selective gas sorption and luminescence
Zhang, Fang; Hou, Lei; Zhang, Wenyan; Yan, Yangtian; Wu, Yunlong; Yang, Ruifeng; Cao, Feng; Wang, Yao-Yu; Dalton Trans.  (2017) –; doi:10.1039/C7DT03363J

data_7044539
_publ_section_title
;
 Two metal--organic frameworks based on a flexible benzimidazole
 carboxylic acid ligand: selective gas sorption and luminescence
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT03363J
_journal_year                    2017
_chemical_formula_moiety         'C31 H27 Cd2 N5 O11'
_chemical_formula_sum            'C31 H27 Cd2 N5 O11'
_chemical_formula_weight         870.37
_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   mixed
_audit_creation_date             2017-09-29
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2017-10-09 deposited with the CCDC.
2017-10-09 downloaded from the CCDC.
;
_cell_angle_alpha                70.372(2)
_cell_angle_beta                 83.572(2)
_cell_angle_gamma                89.257(2)
_cell_formula_units_Z            2
_cell_length_a                   9.7910(11)
_cell_length_b                   11.6457(14)
_cell_length_c                   15.9860(18)
_cell_measurement_reflns_used    2016
_cell_measurement_temperature    173
_cell_measurement_theta_max      20
_cell_measurement_theta_min      2
_cell_volume                     1705.5(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_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    'ShelXS (Sheldrick, 2015)'
_diffrn_ambient_temperature      173.0
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_av_unetI/netI     0.0687
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8934
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_min         2.094
_exptl_absorpt_coefficient_mu    1.312
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6823
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.695
_exptl_crystal_description       block
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.24
_refine_diff_density_max         3.426
_refine_diff_density_min         -1.096
_refine_diff_density_rms         0.183
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     471
_refine_ls_number_reflns         6296
_refine_ls_number_restraints     109
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0816
_refine_ls_R_factor_gt           0.0571
_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^)+(0.0859P)^2^+9.2351P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1517
_refine_ls_wR_factor_ref         0.1805
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4543
_reflns_number_total             6296
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt03363j2.cif
_cod_data_source_block           a_sq
_cod_database_code               7044539
_shelx_shelxl_version_number     2016/6
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 C28A-N5 \\sim N5-C28
 with sigma of 0.02
 C29-C30 \\sim C30-C29A
 with sigma of 0.02
 C28-C27 \\sim C27-C28A
 with sigma of 0.02
 C31A-N5 \\sim N5-C31
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O4) \\sim Ueq, Uanis(N3) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.01
Uanis(C31A) \\sim Ueq, Uanis(C31) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.01
Uanis(C13) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C8) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C29, C30, C27, N5, C28, O9, C31
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N5, C28A, C28, C29, C29A, C30
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(H30C)=Sof(H30D)=Sof(C28A)=Sof(H28C)=Sof(H28D)=Sof(C29A)=Sof(H29C)=
 Sof(H29D)=Sof(C31A)=Sof(H31D)=Sof(H31E)=Sof(H31F)=1-FVAR(1)
 Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H30A)=Sof(H30B)=
 Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(H31C)=FVAR(1)
6.a Riding coordinates:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB), C31A(H31D,H31E,H31F)
6.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C17(H17A,H17B), C28(H28A,H28B), C29(H29A,H29B), C30(H30A,
 H30B), C30(H30C,H30D), C28A(H28C,H28D), C29A(H29C,H29D)
6.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C7(H7), C9(H9), C12(H12), C13(H13), C15(H15), C16(H16), C18(H18),
 C20(H20), C23(H23)
6.d Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C)
;
_shelx_res_checksum              3201
_shelx_fab_checksum              59096
_olex2_submission_special_instructions 'No special instructions were received'