Polytorsional-amide/carboxylates-directed Cd(ii) coordination polymers exhibiting multi-functional sensing behaviors
Chi, Jie; Mu, Yajun; Li, Yan; Shao, Pengpeng; Liu, Guocheng; Cai, Bin; Xu, Na; Chen, Yongqiang; RSC Advances 11 (2021) 31756–31765; doi:10.1039/D1RA04411G

data_7243626
_publ_section_title
;
 Polytorsional-amide/carboxylates-directed Cd(ii) coordination polymers
 exhibiting multi-functional sensing behaviors
;
_journal_issue                   50
_journal_name_full               'RSC Advances'
_journal_page_first              31756
_journal_page_last               31765
_journal_paper_doi               10.1039/D1RA04411G
_journal_volume                  11
_journal_year                    2021
_chemical_formula_moiety         'C31.03 H30.55 Cd Cl0.24 N4 O5.52'
_chemical_formula_sum            'C31.03 H30.55 Cd Cl0.24 N4 O5.52'
_chemical_formula_weight         668.73
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-09-17 deposited with the CCDC.	2021-09-20 downloaded from the CCDC.
;
_cell_angle_alpha                77.943(4)
_cell_angle_beta                 75.068(4)
_cell_angle_gamma                71.533(4)
_cell_formula_units_Z            2
_cell_length_a                   9.3563(18)
_cell_length_b                   9.873(2)
_cell_length_c                   17.234(3)
_cell_measurement_reflns_used    1210
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      19.465
_cell_measurement_theta_min      2.415
_cell_volume                     1444.9(5)
_computing_cell_refinement       'SAINT+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_collection       'APEX3 Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_molecular_graphics    'OLEX2 (Dolomanov et al., 2009)'
_computing_publication_material  'OLEX2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'XT (Sheldrick, 2015a)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 7.9
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX II Quazar'
_diffrn_measurement_method       '0.5\% \w and 0.5\% \f scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_av_unetI/netI     0.0984
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8359
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.230
_diffrn_reflns_theta_max         25.230
_diffrn_reflns_theta_min         2.196
_diffrn_source                   'microfocus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.827
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Krause et al., 2015) was used for absorption correction.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             682
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.050
_refine_diff_density_min         -0.775
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         5208
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.1092
_refine_ls_R_factor_gt           0.0619
_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^)+(0.0687P)^2^+1.4365P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1307
_refine_ls_wR_factor_ref         0.1521
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3439
_reflns_number_total             5208
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ra04411g2.cif
_cod_data_source_block           2_CCDC1
_cod_database_code               7243626
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.826
_shelx_estimated_absorpt_t_max   0.852
_shelx_res_checksum              15603