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_7243625
_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 H30 Cd N4 O6, H2 O'
_chemical_formula_sum            'C31 H32 Cd N4 O7'
_chemical_formula_weight         685.00
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2021-03-11
_audit_creation_method
;
Olex2 1.3-alpha
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_audit_update_record
;
2021-03-18 deposited with the CCDC.	2021-09-20 downloaded from the CCDC.
;
_cell_angle_alpha                95.7890(10)
_cell_angle_beta                 97.0530(10)
_cell_angle_gamma                91.2190(10)
_cell_formula_units_Z            2
_cell_length_a                   10.4592(6)
_cell_length_b                   11.9988(7)
_cell_length_c                   12.1578(7)
_cell_measurement_reflns_used    3060
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      25.36
_cell_measurement_theta_min      2.28
_cell_volume                     1505.63(15)
_computing_cell_refinement       'SAINT V8.18C (?, 2016)'
_computing_data_collection       'APEX3 Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT V8.18C (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015a)'
_diffrn_ambient_temperature      296.15
_diffrn_detector                 'charge-coupled device (CCD) area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker APEX II'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_detector       'Bruker APEX II'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_reflns_av_R_equivalents  0.0214
_diffrn_reflns_av_unetI/netI     0.0507
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11317
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.441
_diffrn_reflns_theta_min         1.697
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.2
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           40.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.779
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Krause et al., 2015) was used for absorption correction.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             700
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.621
_refine_diff_density_min         -0.432
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         7524
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0387
_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^)+(0.0341P)^2^+0.3965P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0757
_refine_ls_wR_factor_ref         0.0842
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5888
_reflns_number_total             7524
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ra04411g2.cif
_cod_data_source_block           2
_cod_database_code               7243625
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O1W(H1Wa,H1Wb)
2.b Secondary CH2 refined with riding coordinates:
 C19(H19a,H19b), C6(H6a,H6b), C26(H26a,H26b), C29(H29a,H29b), C28(H28a,H28b),
 C30(H30a,H30b), C27(H27a,H27b)
2.c Aromatic/amide H refined with riding coordinates:
 N3(H3), N2(H2), C17(H17), C2(H2a), C10(H10), C14(H14), C15(H15), C16(H16),
 C1(H1), C9(H9), C22(H22), C24(H24), C5(H5), C21(H21), C4(H4), C23(H23)
;
_shelx_res_checksum              40394
_olex2_submission_special_instructions 'No special instructions were received'