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_7247751
_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         'C18 H12 Mn N2 O5, C6 H5 N2'
_chemical_formula_sum            'C24 H17 Mn N4 O5'
_chemical_formula_weight         496.35
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2021-11-28
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-10-23 deposited with the CCDC.	2023-11-17 downloaded from the CCDC.
;
_cell_angle_alpha                93.8320(10)
_cell_angle_beta                 111.2460(10)
_cell_angle_gamma                108.9600(10)
_cell_formula_units_Z            2
_cell_length_a                   9.5840(2)
_cell_length_b                   10.5520(3)
_cell_length_c                   11.7635(3)
_cell_measurement_reflns_used    7339
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      72.02
_cell_measurement_theta_min      5.26
_cell_volume                     1025.39(5)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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      173.0
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12217
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.096
_diffrn_reflns_theta_min         5.255
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.653
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.5153
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1092 before and 0.0506 after correction. The Ratio of minimum to maximum transmission is 0.6838. The \l/2 correction factor is Not present.'
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_description       block
_exptl_crystal_F_000             508
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.371
_refine_diff_density_min         -0.213
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     357
_refine_ls_number_reflns         3960
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.0327
_refine_ls_R_factor_gt           0.0299
_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^)+(0.0403P)^2^+0.2807P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0763
_refine_ls_wR_factor_ref         0.0786
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3729
_reflns_number_total             3960
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ce01060k2.cif
_cod_data_source_block           dongxy87
_cod_depositor_comments
'Adding full bibliography for 7247750--7247751.cif.'
_cod_database_code               7247751
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.383
_shelx_estimated_absorpt_t_min   0.332
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H) groups
2. Restrained distances
 O5-H5B = O5-H5A
 0.85 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C16A) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C17A) \\sim Ueq, Uanis(C17)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C17A) = Uanis(C17)
Uanis(C16A) = Uanis(C16)
4. Same fragment restrains
{C12, C13A, C14A, C15, C16A, C17A, C7, C10, C16, C6, C19, C18, C17, C22} sigma
for 1-2: 0.02, 1-3: 0.04
as
{C12, C13A, C14A, C15, C16A, C17A, C7, C10, C16, C6, C19, C18, C17, C22}
{C22, C23, C24} sigma for 1-2: 0.02, 1-3: 0.04
as
{C23A, C24A, C24}
5. Others
 Sof(C23A)=Sof(H23A)=Sof(C24A)=Sof(H24A)=1-FVAR(1)
 Sof(C24)=Sof(H24)=Sof(C23)=Sof(H23)=FVAR(1)
 Sof(C13A)=Sof(H13A)=Sof(C14A)=Sof(H14A)=Sof(C16A)=Sof(H16A)=Sof(C17A)=
 Sof(H17A)=1-FVAR(2)
 Sof(C16)=Sof(H16)=Sof(C17)=Sof(H17)=Sof(C14)=Sof(H14)=Sof(C13)=Sof(H13)=FVAR(2)
6.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C9(H9), C13A(H13A), C14A(H14A), C16A(H16A), C17A(H17A),
 C7(H7), C10(H10), C16(H16), C6(H6), C19(H19), C17(H17), C21(H21), C20(H20),
 C23A(H23A), C24A(H24A), C24(H24), C23(H23), C14(H14), C13(H13)
;
_shelx_res_checksum              40793
_olex2_submission_special_instructions 'No special instructions were received'