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_7234952
_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(C304 H264 Mn16 N56 O80), 4(C4 H9 N O)'
_chemical_formula_sum            'C168 H168 Mn8 N32 O44'
_chemical_formula_weight         3778.86
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_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                 109.1920(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   45.4283(15)
_cell_length_b                   9.7068(3)
_cell_length_c                   21.2371(7)
_cell_measurement_reflns_used    9967
_cell_measurement_temperature    190.0
_cell_measurement_theta_max      26.14
_cell_measurement_theta_min      2.44
_cell_volume                     8844.3(5)
_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      190.15
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.987
_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  0.0629
_diffrn_reflns_av_unetI/netI     0.0367
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       56
_diffrn_reflns_limit_h_min       -56
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            65221
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.414
_diffrn_reflns_theta_min         2.151
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.639
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6961
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0676 before and 0.0609 after correction. The Ratio of minimum to maximum transmission is 0.9339. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_description       block
_exptl_crystal_F_000             3904
_refine_diff_density_max         1.222
_refine_diff_density_min         -0.823
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     671
_refine_ls_number_reflns         8976
_refine_ls_number_restraints     273
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.1152
_refine_ls_R_factor_gt           0.0882
_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^)+(0.1293P)^2^+62.8445P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2375
_refine_ls_wR_factor_ref         0.2588
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6600
_reflns_number_total             8976
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce00988d2.cif
_cod_data_source_block           mo_1018_1_0m
_cod_database_code               7234952
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 C41A-C40A
 2.4 with sigma of 0.02
 C38A-N7A
 1.4 with sigma of 0.02
 C38-N7
 1.4 with sigma of 0.02
 C31-N7
 1.4 with sigma of 0.02
 C41-C40
 2.4 with sigma of 0.02
 C31-C33
 1.4 with sigma of 0.02
 C33A-C31A
 1.4 with sigma of 0.02
 C31-O8
 1.2 with sigma of 0.02
 H6_$1-H38C
 2.2 with sigma of 0.02
 C32-C38
 2.4 with sigma of 0.02
 N7-C32
 1.4 with sigma of 0.02
 C31-C32
 2.4 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O8) \\sim Ueq, Uanis(N7) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C33)
\\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(O8A) \\sim Ueq, Uanis(C31A) \\sim Ueq,
Uanis(N7A) \\sim Ueq, Uanis(C38A) \\sim Ueq, Uanis(C33A) \\sim Ueq, Uanis(C32A)
\\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(O11) \\sim Ueq, Uanis(N8) \\sim Ueq,
Uanis(C40) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C42)
\\sim Ueq, Uanis(C42A) \\sim Ueq, Uanis(C39A) \\sim Ueq, Uanis(C40A) \\sim Ueq,
Uanis(C41A) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4. Rigid body (RIGU) restrains
 Mn2, O11, N8, C39, C39A, C40, C40A, C41, C41A, C42, C42A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O8, O8A, N7, N7A, C31, C31A, C32, C32A, C33, C33A, C38, C38A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C39A)=Sof(C40A)=Sof(H40D)=Sof(H40E)=Sof(H40F)=Sof(C41A)=Sof(H41D)=
 Sof(H41E)=Sof(H41F)=Sof(C42A)=Sof(H42D)=Sof(H42E)=Sof(H42F)=1-FVAR(1)
 Sof(C39)=Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(H40C)=Sof(C41)=Sof(H41A)=Sof(H41B)=
 Sof(H41C)=Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(H42C)=FVAR(1)
 Sof(O8A)=Sof(N7A)=Sof(C31A)=Sof(C32A)=Sof(H32D)=Sof(H32E)=Sof(H32F)=Sof(C33A)=
 Sof(H33D)=Sof(H33E)=Sof(H33F)=Sof(C38A)=Sof(H38D)=Sof(H38E)=Sof(H38F)=1-FVAR(2)
 Sof(O8)=Sof(N7)=Sof(C31)=Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=Sof(C33)=
 Sof(H33A)=Sof(H33B)=Sof(H33C)=Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(H38C)=FVAR(2)
6.a Riding coordinates:
 O9(H9A,H9B), C32(H32A,H32B,H32C)
6.b Ternary CH refined with riding coordinates:
 C6(H6), C19(H19)
6.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C7(H7), C8(H8), C10(H10), C11(H11), C16(H16), C17(H17),
 C20(H20), C21(H21), C23(H23), C24(H24), C27(H27), C28(H28), C29(H29), C30(H30),
  C34(H34), C35(H35), C36(H36), C37(H37)
6.d Idealised Me refined as rotating group:
 C32A(H32D,H32E,H32F), C33(H33A,H33B,H33C), C33A(H33D,H33E,H33F), C38(H38A,
 H38B,H38C), C38A(H38D,H38E,H38F), C40(H40A,H40B,H40C), C40A(H40D,H40E,H40F),
 C41(H41A,H41B,H41C), C41A(H41D,H41E,H41F), C42(H42A,H42B,H42C), C42A(H42D,H42E,
 H42F)
;
_shelx_res_checksum              61621
_olex2_submission_special_instructions 'No special instructions were received'