Synthesis, structure, and investigation of unique magnetic properties in two novel Mn-based coordination polymers
Li, Duqingcuo; Liu, Yichen; Xiang, Ruifang; Li, Yuyan; Qin, Tianrui; Dong, Xiu Yan; Sakiyama, Hiroshi; Muddassir, Mohd.; Liu, Jianqiang; CrystEngComm 25 (2023) 6777–6785; doi:10.1039/D3CE01060K

data_7247750
_publ_section_title
;
 Synthesis, structure, and investigation of unique magnetic properties in
 two novel Mn-based coordination polymers
;
_journal_issue                   48
_journal_name_full               CrystEngComm
_journal_page_first              6777
_journal_page_last               6785
_journal_paper_doi               10.1039/D3CE01060K
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C30 H18 Mn N4 O4'
_chemical_formula_sum            'C30 H18 Mn N4 O4'
_chemical_formula_weight         553.42
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yac'
_space_group_name_H-M_alt        'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-07-25
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2023-10-23 deposited with the CCDC.	2023-11-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.461(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.9590(6)
_cell_length_b                   10.7872(8)
_cell_length_c                   29.582(2)
_cell_measurement_reflns_used    9916
_cell_measurement_temperature    193.0
_cell_measurement_theta_max      59.611
_cell_measurement_theta_min      3.796
_cell_volume                     2535.1(3)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      193.0
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker D8 VENTURE Metaljet PHOTON II'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0558
_diffrn_reflns_av_unetI/netI     0.0456
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            24117
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         60.046
_diffrn_reflns_theta_min         3.795
_diffrn_source_current           2.86
_diffrn_source_power             0.1993706
_diffrn_source_voltage           69.71
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.146
_exptl_absorpt_correction_T_max  0.7518
_exptl_absorpt_correction_T_min  0.6221
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1036 before and 0.0710 after correction.
The Ratio of minimum to maximum transmission is 0.8275.
The \l/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_description       block
_exptl_crystal_F_000             1132
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.264
_refine_diff_density_min         -0.465
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         5632
_refine_ls_number_restraints     126
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0360
_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^)+(0.0409P)^2^+0.7458P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0876
_refine_ls_wR_factor_ref         0.0943
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4562
_reflns_number_total             5632
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ce01060k2.cif
_cod_data_source_block           dongxy80
_cod_depositor_comments
'Adding full bibliography for 7247750--7247751.cif.'
_cod_database_code               7247750
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.744
_shelx_estimated_absorpt_t_min   0.704
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
C23A \\sim C22A \\sim N5 \\sim C21A \\sim C20A: within 2A with sigma of 0.005
and sigma for terminal atoms of 0.01 within 2A
Uanis(C23A) \\sim Ueq, Uanis(C22A) \\sim Ueq, Uanis(N5) \\sim Ueq, Uanis(C21A)
\\sim Ueq, Uanis(C20A) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
3. Rigid body (RIGU) restrains
 N3, C20, C23, C21, N4, C22, N5, C22A, C21A, C23A, C20A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
4. Others
 Sof(N5)=Sof(C22A)=Sof(H22A)=Sof(C21A)=Sof(H21A)=Sof(C23A)=Sof(C20A)=1-FVAR(1)
 Sof(C20)=Sof(C23)=Sof(C21)=Sof(H21)=Sof(N4)=Sof(C22)=Sof(H22)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C15(H15), C18(H18), C19(H19), C16(H16), C26(H26), C28(H28), C29(H29), C1(H1),
 C12(H12), C9(H9), C3(H3), C25(H25), C2(H2), C8(H8), C11(H11), C10(H10),
 C21(H21), C22(H22), C22A(H22A), C21A(H21A)
;
_shelx_res_checksum              4545
_olex2_submission_special_instructions 'No special instructions were received'