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_7234953
_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         '0.06(C792 H576 N144 Ni36 O162)'
_chemical_formula_sum            'C44 H32 N8 Ni2 O9'
_chemical_formula_weight         934.16
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c :H'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2017-11-12
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2019-04-09 deposited with the CCDC.	2019-09-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   33.1406(9)
_cell_length_b                   33.1406(9)
_cell_length_c                   37.1579(9)
_cell_measurement_reflns_used    9942
_cell_measurement_temperature    150.15
_cell_measurement_theta_max      23.50
_cell_measurement_theta_min      2.46
_cell_volume                     35342.9(16)
_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)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150.15
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0962
_diffrn_reflns_av_unetI/netI     0.0586
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            60742
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.375
_diffrn_reflns_theta_min         2.458
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.515
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6824
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0627 before and 0.0570 after correction. The Ratio of minimum to maximum transmission is 0.9157. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.790
_exptl_crystal_description       block
_exptl_crystal_F_000             8639
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.294
_refine_diff_density_min         -0.360
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         7176
_refine_ls_number_restraints     51
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0711
_refine_ls_R_factor_gt           0.0497
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0672P)^2^+55.4777P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1214
_refine_ls_wR_factor_ref         0.1283
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5311
_reflns_number_total             7176
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce00988d2.cif
_cod_data_source_block           mo_1031_11_0m_sq
_cod_original_cell_volume        35343(2)
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_database_code               7234953
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.941
_shelx_estimated_absorpt_t_min   0.904
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Rigid body (RIGU) restrains
 N2A, N2, C7A, C7, N3, C8, N1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Sof(C18A)=Sof(H18A)=Sof(C21A)=Sof(H21A)=Sof(C19A)=Sof(H19A)=Sof(C20A)=
 Sof(H20A)=1-FVAR(1)
 Sof(C18)=Sof(H18)=Sof(C19)=Sof(H19)=Sof(C20)=Sof(H20)=Sof(C21)=Sof(H21)=FVAR(1)
 Fixed Sof: H1A(0.5) H1B(0.5) O5(0.5) N2(0.5) C7(0.5) H7(0.5) C14(0.5)
 H14(0.5) C15(0.5) H15(0.5) C7A(0.5) H7A(0.5) N2A(0.5) C15A(0.5) H15A(0.5)
 C14A(0.5) H14A(0.5) O5A(0.5)
4.a Riding coordinates:
 O1(H1A,H1B)
4.b Ternary CH refined with riding coordinates:
 C6(H6)
4.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C7(H7), C8(H8), C10(H10), C11(H11), C14(H14), C15(H15),
 C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C18A(H18A),
 C21A(H21A), C19A(H19A), C20A(H20A), C7A(H7A), C15A(H15A), C14A(H14A)
;
_shelx_res_checksum              41370
_shelx_fab_checksum              31933
_olex2_submission_special_instructions 'No special instructions were received'