Five new coordination polymers with a Y-shaped N-heterocyclic carboxylic acid: structural diversity, bifunctional luminescence sensing and magnetic properties
Liang, Jinxia; Zhang, Jie; Liang, Jinfang; Zhai, Lijun; Wu, Haonan; Niu, Xiaoyan; Hu, Tuoping; CrystEngComm 21 (2019) 5767–; doi:10.1039/C9CE00988D

data_7234950
_publ_section_title
;
 Five new coordination polymers with a Y-shaped N-heterocyclic carboxylic
 acid: structural diversity, bifunctional luminescence sensing and
 magnetic properties
;
_journal_issue                   38
_journal_name_full               CrystEngComm
_journal_page_first              5767
_journal_paper_doi               10.1039/C9CE00988D
_journal_volume                  21
_journal_year                    2019
_chemical_formula_moiety         '2(C56 H40 Cd N8 O8), 2(C22 H16 N2), H2 O'
_chemical_formula_sum            'C156 H114 Cd2 N20 O17'
_chemical_formula_weight         2765.49
_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
_audit_block_doi                 10.5517/ccdc.csd.cc200hj2
_audit_creation_date             2017-10-06
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2018-06-06 deposited with the CCDC.	2019-09-04 downloaded from the CCDC.
;
_cell_angle_alpha                88.707(3)
_cell_angle_beta                 80.776(2)
_cell_angle_gamma                71.884(3)
_cell_formula_units_Z            1
_cell_length_a                   11.280(3)
_cell_length_b                   12.210(3)
_cell_length_c                   25.674(6)
_cell_measurement_reflns_used    7369
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      25.40
_cell_measurement_theta_min      2.22
_cell_volume                     3315.9(14)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      293.15
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0751
_diffrn_reflns_av_unetI/netI     0.1101
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.988
_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       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            47383
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.587
_diffrn_reflns_theta_min         1.910
_exptl_absorpt_coefficient_mu    0.397
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6550
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0700 before and 0.0583 after correction. The Ratio of minimum to maximum transmission is 0.8785. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_description       block
_exptl_crystal_F_000             1422
_refine_diff_density_max         1.872
_refine_diff_density_min         -1.063
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     922
_refine_ls_number_reflns         15162
_refine_ls_number_restraints     159
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.1110
_refine_ls_R_factor_gt           0.0560
_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^)+(0.0660P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1219
_refine_ls_wR_factor_ref         0.1397
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9484
_reflns_number_total             15162
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce00988d2.cif
_cod_data_source_block           z
_cod_database_code               7234950
_shelx_shelxl_version_number     2016/6
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C69) \\sim Ueq, Uanis(C70) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C78A) \\sim Ueq, Uanis(C77A) \\sim Ueq, Uanis(C77) \\sim Ueq, Uanis(C78)
\\sim Ueq, Uanis(C69A) \\sim Ueq, Uanis(C70A) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C72) \\sim Ueq, Uanis(C73) \\sim Ueq, Uanis(C74) \\sim Ueq, Uanis(N10)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Rigid body (RIGU) restrains
 C68, C69, C70, C71, C77, C78, C77A, C78A, C69A, C70A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C72, C73, C74, N10
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(C77A)=Sof(H77A)=Sof(C78A)=Sof(H78A)=Sof(C69A)=Sof(H69A)=Sof(C70A)=
 Sof(H70A)=1-FVAR(1)
 Sof(C69)=Sof(H69)=Sof(C70)=Sof(H70)=Sof(C77)=Sof(H77)=Sof(C78)=Sof(H78)=FVAR(1)
 Fixed Sof: O9(0.5) H9A(0.5) H9B(0.5)
5.a Riding coordinates:
 O9(H9A,H9B)
5.b Ternary CH refined with riding coordinates:
 C6(H6), C23(H23)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4A), C7(H7), C8(H8A), C10(H10), C11(H11), C14(H14), C15(H15),
 C16(H16), C17(H17), C20(H20), C21(H21), C24(H24), C25(H25), C27(H27), C28(H28),
  C31(H31), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C38(H38),
 C39(H39), C41(H41), C42(H42), C44(H44), C45(H45), C47(H47), C48(H48), C51(H51),
  C52(H52), C53(H53), C54(H54), C55(H55), C56(H56), C57(H57), C58(H58),
 C60(H60), C61(H61), C63(H63), C64(H64), C66(H66), C67(H67), C69(H69), C70(H70),
  C73(H73), C74(H74), C75(H75), C76(H76), C77(H77), C78(H78), C77A(H77A),
 C78A(H78A), C69A(H69A), C70A(H70A)
5.d Idealised tetrahedral OH refined as rotating group:
 O4(H4), O8(H8)
;
_shelx_res_checksum              99520
_olex2_submission_special_instructions 'No special instructions were received'