A well-defined dual Mn-site based metal-organic framework to promote CO<sub>2</sub> reduction/evolution in Li-CO<sub>2</sub> batteries.
Dong, Long-Zhang; Zhang, Yu; Lu, Yun-Feng; Zhang, Lei; Huang, Xin; Wang, Jian-Hui; Liu, Jiang; Li, Shun-Li; Lan, Ya-Qian; Chemical communications (Cambridge, England) 57 (2021) 8937–8940; doi:10.1039/d1cc03431f

data_7128762
_publ_section_title
;
 A well-defined dual Mn-site based metal-organic framework to promote
 CO<sub>2</sub> reduction/evolution in Li-CO<sub>2</sub> batteries.
;
_journal_issue                   71
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              8937
_journal_page_last               8940
_journal_paper_doi               10.1039/d1cc03431f
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C32 H20 Cl Mn2 N12 O8 S2, 0.5(C4 H16 N2)'
_chemical_formula_sum            'C34 H28 Cl Mn2 N13 O8 S2'
_chemical_formula_weight         956.14
_space_group_crystal_system      orthorhombic
_space_group_IT_number           53
_space_group_name_Hall           '-P 2ac 2'
_space_group_name_H-M_alt        'P m n a'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2021-06-02
_audit_creation_method
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-06-03 deposited with the CCDC.	2021-08-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.678(6)
_cell_length_b                   13.712(4)
_cell_length_c                   15.918(5)
_cell_measurement_reflns_used    7336
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      25.43
_cell_measurement_theta_min      2.55
_cell_volume                     4732(2)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_av_unetI/netI     0.0373
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13419
_diffrn_reflns_point_group_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        23.256
_diffrn_reflns_theta_max         23.256
_diffrn_reflns_theta_min         1.587
_diffrn_source                   'sealed tube'
_diffrn_source_current           0.0
_diffrn_source_power             0.0
_diffrn_source_voltage           0.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.736
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6755
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0716 before and 0.0584 after correction.
The Ratio of minimum to maximum transmission is 0.9065.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'metallic greenish violet'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_description       block
_exptl_crystal_F_000             1944
_exptl_crystal_size_max          0.623
_exptl_crystal_size_mid          0.152
_exptl_crystal_size_min          0.083
_refine_diff_density_max         0.977
_refine_diff_density_min         -1.823
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         3395
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.1537
_refine_ls_R_factor_gt           0.1289
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0338P)^2^+91.4041P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2663
_refine_ls_wR_factor_ref         0.2821
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2600
_reflns_number_total             3395
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc03431f2.cif
_cod_data_source_block           mntpzp-mn
_cod_depositor_comments
'Adding full bibliography for 7128762--7128764.cif.'
_cod_database_code               7128762
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.941
_shelx_estimated_absorpt_t_min   0.657
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C14-N4
 2.1 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O4B \\sim O4A: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
4. Others
 Sof(O4A)=1-FVAR(1)
 Sof(O4B)=FVAR(1)
 Fixed Sof: H8A(0.5) H8B(0.5) H18A(0.5) H18B(0.5) H18C(0.5) H17A(0.5)
 H17B(0.5) H17C(0.5)
5.a Riding coordinates:
 C18(H18A,H18B,H18C)
5.b Secondary CH2 refined with riding coordinates:
 N8(H8A,H8B)
5.c Aromatic/amide H refined with riding coordinates:
 N2(H2), N4(H4), C13(H13), C4(H4A), C14(H14), C3(H3), C9(H9), C1(H1), C8(H8),
 C16(H16)
5.d Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C)
;
_shelx_res_checksum              95871
_shelx_fab_checksum              80446
_olex2_submission_special_instructions 'No special instructions were received'