A Cd mixed-ligand MOF showing Ligand-Disorder Induced Breathing Behaviour at High Temperature and Stepwise, Selective Carbon Dioxide Adsorption at Low Temperature
Tahier, Tayyibah; Oliver, Clive L.; CrystEngComm  (2017) –; doi:10.1039/C7CE00715A

data_7228465
_publ_section_title
;
 A Cd mixed-ligand MOF showing Ligand-Disorder Induced Breathing Behaviour
 at High Temperature and Stepwise, Selective Carbon Dioxide Adsorption at
 Low Temperature
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE00715A
_journal_year                    2017
_chemical_formula_moiety         'C26 H21 Cd N4 O6'
_chemical_formula_sum            'C26 H21 Cd N4 O6'
_chemical_formula_weight         597.87
_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_method           SHELXL-2016/6
_audit_update_record
;
2017-02-16 deposited with the CCDC.
2017-06-13 downloaded from the CCDC.
;
_cell_angle_alpha                101.807(2)
_cell_angle_beta                 100.473(2)
_cell_angle_gamma                109.366(2)
_cell_formula_units_Z            2
_cell_length_a                   10.2700(10)
_cell_length_b                   10.9495(11)
_cell_length_c                   13.9134(13)
_cell_measurement_temperature    298(2)
_cell_volume                     1391.0(2)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.981
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0139
_diffrn_reflns_av_unetI/netI     0.0201
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17445
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         30.849
_diffrn_reflns_theta_min         1.553
_exptl_absorpt_coefficient_mu    0.829
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_F_000             602
_refine_diff_density_max         0.720
_refine_diff_density_min         -0.289
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         8571
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0235
_refine_ls_R_factor_gt           0.0219
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0311P)^2^+0.2750P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0562
_refine_ls_wR_factor_ref         0.0570
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8132
_reflns_number_total             8571
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ce00715a2.cif
_cod_data_source_block           298k_sq
_cod_database_code               7228465
_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
2. Same fragment restrains
{C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as
{C1B, C2B, C3B, C4B, C5B}
3. Others
 Sof(C6B)=Sof(H6BA)=Sof(H6BB)=Sof(C1B)=Sof(H1B)=Sof(C2B)=Sof(H2B)=Sof(C3B)=
 Sof(C4B)=Sof(H4B)=Sof(C5B)=Sof(H5B)=Sof(C8B)=Sof(C11B)=Sof(H11B)=Sof(C12B)=
 Sof(H12B)=Sof(N2B)=Sof(C7B)=Sof(H7BA)=Sof(H7BB)=Sof(C9B)=Sof(H9B)=Sof(C10B)=
 Sof(H10B)=Sof(N1B)=1-FVAR(1)
 Sof(N2A)=Sof(N1A)=Sof(C1A)=Sof(H1A)=Sof(C2A)=Sof(H2A)=Sof(C3A)=Sof(C4A)=
 Sof(H4A)=Sof(C5A)=Sof(H5A)=Sof(C7A)=Sof(H7AA)=Sof(H7AB)=Sof(C8A)=Sof(C9A)=
 Sof(H9A)=Sof(C10A)=Sof(H10A)=Sof(C11A)=Sof(H11A)=Sof(C12A)=Sof(H12A)=Sof(C6A)=
 Sof(H6AA)=Sof(H6AB)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C7A(H7AA,H7AB), C6C(H6CA,H6CB), C6B(H6BA,H6BB), C6A(H6AA,H6AB), C7B(H7BA,H7BB)
4.b Aromatic/amide H refined with riding coordinates:
 C1A(H1A), C2A(H2A), C4A(H4A), C5A(H5A), C9A(H9A), C10A(H10A), C11A(H11A),
 C12A(H12A), C1C(H1C), C2C(H2C), C4C(H4C), C5C(H5C), C2D(H2D), C4D(H4D),
 C6D(H6D), C1B(H1B), C2B(H2B), C4B(H4B), C5B(H5B), C11B(H11B), C12B(H12B),
 C9B(H9B), C10B(H10B)
;
_shelx_res_checksum              13051
_shelx_fab_checksum              18365