Efficient electrochemical synthesis of a manganese-based metal‒organic framework for H2 and CO2 uptake
Asghar, Aisha; Iqbal, Naseem; Noor, Tayyaba; Kariuki, Benson M.; Kidwell, Luke; Easun, Timothy L.; Green Chemistry 23 (2021) 1220–1227; doi:10.1039/D0GC03292A

data_7242118
_publ_section_title
;
 Efficient electrochemical synthesis of a manganese-based metal--organic
 framework for H2 and CO2 uptake
;
_journal_issue                   3
_journal_name_full               'Green Chemistry'
_journal_page_first              1220
_journal_page_last               1227
_journal_paper_doi               10.1039/D0GC03292A
_journal_volume                  23
_journal_year                    2021
_chemical_formula_sum            'C36 H46 Mn3 N10 O16'
_chemical_formula_weight         1039.65
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2020-09-07 deposited with the CCDC.	2021-01-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.404(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.2958(7)
_cell_length_b                   10.0194(7)
_cell_length_c                   16.6456(7)
_cell_measurement_reflns_used    1746
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      72.2600
_cell_measurement_theta_min      4.9840
_cell_volume                     2127.2(2)
_computing_cell_refinement       'CrysAlisPro 1.171.39.45b (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.45b (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.45b (Rigaku OD, 2018)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    SHELXS
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0636
_diffrn_reflns_av_unetI/netI     0.0768
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8494
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.945
_diffrn_reflns_theta_min         3.776
_exptl_absorpt_coefficient_mu    7.866
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.822
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.45b (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.623
_exptl_crystal_description       plate
_exptl_crystal_F_000             1070
_exptl_crystal_size_max          0.181
_exptl_crystal_size_mid          0.103
_exptl_crystal_size_min          0.036
_refine_diff_density_max         0.576
_refine_diff_density_min         -0.586
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         4165
_refine_ls_number_restraints     603
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.1136
_refine_ls_R_factor_gt           0.0772
_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^)+(0.1420P)^2^+0.0418P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2024
_refine_ls_wR_factor_ref         0.2381
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2743
_reflns_number_total             4165
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0gc03292a2.cif
_cod_data_source_block           tle1810c
_cod_depositor_comments
'Adding full bibliography for 7242118--7242119.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7242118
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_min   0.330
_shelx_estimated_absorpt_t_max   0.765
_shelx_res_checksum              76819