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_7234951
_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         '0.5(C264 H200 N40 Ni8 O40), 4(H2 O)'
_chemical_formula_sum            'C132 H108 N20 Ni4 O24'
_chemical_formula_weight         2593.14
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2019-07-24
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-07-24 deposited with the CCDC.	2019-09-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   26.7899(14)
_cell_length_b                   9.0952(5)
_cell_length_c                   25.9960(13)
_cell_measurement_reflns_used    9973
_cell_measurement_temperature    150
_cell_measurement_theta_max      25.349
_cell_measurement_theta_min      2.818
_cell_volume                     6334.2(6)
_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 (Sheldrick, 2015)'
_diffrn_ambient_temperature      150.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0799
_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            69018
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.358
_diffrn_reflns_theta_min         2.183
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.664
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6187
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0814 before and 0.0669 after correction. The Ratio of minimum to maximum transmission is 0.8302. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_description       block
_exptl_crystal_F_000             2688
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.075
_refine_diff_density_min         -0.920
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.193
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     447
_refine_ls_number_reflns         5788
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.186
_refine_ls_R_factor_all          0.1139
_refine_ls_R_factor_gt           0.0924
_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^)+53.9734P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1876
_refine_ls_wR_factor_ref         0.1976
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4548
_reflns_number_total             5788
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce00988d2.cif
_cod_data_source_block           mo_0929_12_0ma
_cod_database_code               7234951
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.937
_shelx_estimated_absorpt_t_min   0.879
_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
 C23, C24, C24A, C25, C25A, C26, C32, C32A, C33, C33A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Sof(C24A)=Sof(H24A)=Sof(C25A)=Sof(H25A)=Sof(C32A)=Sof(H32A)=Sof(C33A)=
 Sof(H33A)=1-FVAR(1)
 Sof(C24)=Sof(H24)=Sof(C25)=Sof(H25)=Sof(C32)=Sof(H32)=Sof(C33)=Sof(H33)=FVAR(1)
4.a Free rotating group:
 O6(H6A,H6B)
4.b Rotating group:
 O5(H5A,H5B)
4.c Ternary CH refined with riding coordinates:
 C6(H6)
4.d 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), C21(H21), C22(H22), C24(H24),
 C24A(H24A), C25(H25), C25A(H25A), C28(H28), C29(H29), C30(H30), C31(H31),
 C32(H32), C32A(H32A), C33(H33), C33A(H33A)
;
_shelx_res_checksum              29158
_olex2_submission_special_instructions 'No special instructions were received'