An Anionic Cd(II) Boron Imidazolate Framework with Reversible Structural Transformation and Biomolecular Sensing Properties
Chen, Shumei; Liu, Min; Xu, Guilan; Wen, Tian; Zhang, Jian; Dalton Trans.  (2017) –; doi:10.1039/C7DT02082A

data_7043630
_publ_section_title
;
 An Anionic Cd(II) Boron Imidazolate Framework with Reversible Structural
 Transformation and Biomolecular Sensing Properties
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT02082A
_journal_year                    2017
_chemical_formula_moiety         'C21 H16 B Cd N8 O6'
_chemical_formula_sum            'C21 H16 B Cd N8 O6'
_chemical_formula_weight         599.64
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2017-05-09
_audit_creation_method
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5289)
;
_audit_update_record
;
2017-05-15 deposited with the CCDC.
2017-07-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.757(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.5284(2)
_cell_length_b                   19.4191(6)
_cell_length_c                   15.7472(4)
_cell_measurement_reflns_used    3825
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      74.5520
_cell_measurement_theta_min      3.5970
_cell_volume                     2594.80(12)
_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    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_av_unetI/netI     0.0544
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10264
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.408
_diffrn_reflns_theta_min         4.554
_exptl_absorpt_coefficient_mu    7.191
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1196.0
_platon_squeeze_details
;
TITL a         P 21/c       R = 0.09
CELL    8.5284   19.4191   15.7472     90.00     95.76     90.00
SPGR P21/c
Q101 0.480 0.825 0.875 !       8.60 eA-3
C102 0.374 0.794 0.298 !       6.93 eA-3
C103 0.934 0.620 0.136 !       3.25 eA-3
C104 0.297 0.747 0.291 !       2.68 eA-3
C105 0.908 0.489 0.067 !       2.60 eA-3
Q106 0.029 0.294 0.190 !       1.10 eA-3
Q107 0.778 0.700 0.857 !       0.90 eA-3
Q108 0.299 0.328 0.061 !       0.88 eA-3
Q109 0.662 0.374 0.534 !       0.82 eA-3
Q110 0.879 0.849 0.318 !       0.77 eA-3
Q111 0.127 0.844 0.235 !       0.66 eA-3
Q112 0.154 0.297 0.189 !       0.64 eA-3
Q113 0.148 0.291 0.249 !       0.62 eA-3
Q114 0.952 0.184 0.612 !       0.59 eA-3
Q115 0.872 0.704 0.873 !       0.58 eA-3
Q116 0.779 0.818 0.875 !       0.58 eA-3
Q117 0.062 0.425 0.226 !       0.58 eA-3
Q118 0.182 0.380 0.095 !       0.56 eA-3
Q119 0.072 0.549 0.694 !       0.56 eA-3
Q120 0.449 0.786 0.251 !       0.56 eA-3
Q121 0.099 0.107 0.155 !       0.54 eA-3
Q122 0.228 0.284 0.243 !       0.54 eA-3
;
_refine_diff_density_max         0.978
_refine_diff_density_min         -0.977
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.785
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         5128
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.785
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0417
_refine_ls_shift/su_max          0.079
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1147P)^2^+0.6792P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1140
_refine_ls_wR_factor_ref         0.1304
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4194
_reflns_number_total             5318
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt02082a2.cif
_cod_data_source_block           a
_cod_database_code               7043630
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C12(H12), C19(H19), C22(H22), C23(H23), C24(H24), C26(H26), C27(H27),
 C31(H31), C32(H32), C35(H35), C36(H36), C37(H37), C38(H38), C42(H42)
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'