Mixed donor, phenanthroline photoactive MOFs with favourable CO<sub>2</sub> selectivity.
Setter, Caitlin J.; Price, Michael B.; Conte, Luke; Schmitt, Wolfgang; Batten, Stuart R.; Richardson, Christopher; Hill, Matthew R.; Babarao, Ravichandar; Macreadie, Lauren K.; Chemical communications (Cambridge, England) 56 (2020) 13377–13380; doi:10.1039/d0cc05715k

data_7127162
_publ_section_title
;
 Mixed donor, phenanthroline photoactive MOFs with favourable
 CO<sub>2</sub> selectivity.
;
_journal_issue                   87
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              13377
_journal_page_last               13380
_journal_paper_doi               10.1039/d0cc05715k
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         '0.125(C416 H240 Mn8 N64 O32)'
_chemical_formula_sum            'C52 H30 Mn N8 O4'
_chemical_formula_weight         885.78
_chemical_name_common            '[Mn(NCP2)2]'
_chemical_name_systematic
catena-((4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)biphenyl-4-carboxylato)-manganese)
_space_group_crystal_system      orthorhombic
_space_group_IT_number           70
_space_group_name_Hall           '-F 2uv 2vw'
_space_group_name_H-M_alt        'F d d d :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-06-08
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-06-17 deposited with the CCDC.	2020-09-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   17.6218(16)
_cell_length_b                   36.0338(19)
_cell_length_c                   50.356(2)
_cell_measurement_reflns_used    7872
_cell_measurement_temperature    123(10)
_cell_measurement_theta_max      72.117
_cell_measurement_theta_min      3.016
_cell_volume                     31975(4)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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      123(10)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_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  0.2340
_diffrn_reflns_av_unetI/netI     0.1437
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -62
_diffrn_reflns_number            43408
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.117
_diffrn_reflns_theta_min         3.016
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.596
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.5754
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'G. M. Sheldrick, (1996). SADABS. University of Gottingen, Germany.'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    0.736
_exptl_crystal_description       plate
_exptl_crystal_F_000             7280
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.664
_refine_diff_density_min         -0.464
_refine_diff_density_rms         0.124
_refine_ls_extinction_coef       0.000070(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   0.925
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         7872
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.925
_refine_ls_R_factor_all          0.1638
_refine_ls_R_factor_gt           0.0958
_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^)+(0.1429P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2380
_refine_ls_wR_factor_ref         0.2762
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3310
_reflns_number_total             7872
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc05715k2.cif
_cod_data_source_block           Mn_NCP2
_cod_depositor_comments
'Adding full bibliography for 7127162--7127163.cif.'
_cod_original_sg_symbol_H-M      'F d d d'
_cod_database_code               7127162
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N1(H1), C22(H22), C23(H23), C24(H24), C17(H17), C9(H9), C18(H18), C10(H10),
 C7(H7), C19(H19), C6(H6), C12(H12), C3(H3), C13(H13), C4(H4)
;
_shelx_res_checksum              3392
_shelx_fab_checksum              49247
_olex2_submission_special_instructions 'No special instructions were received'