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_7127163
_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         'C54 H32 N8 O8 Zn2'
_chemical_formula_sum            'C54 H32 N8 O8 Zn2'
_chemical_formula_weight         1051.61
_chemical_name_common            '[Zn(NCP2)2(O2CH)2]'
_chemical_name_systematic
catena-((4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)biphenyl-4-carboxylato)bis(mu2-methanoato)-di-zinc)
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_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            4
_cell_length_a                   8.4030(17)
_cell_length_b                   24.858(5)
_cell_length_c                   33.616(7)
_cell_measurement_reflns_used    21204
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.254
_cell_measurement_theta_min      1.211
_cell_volume                     7022(2)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_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      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.857
_diffrn_measurement_device_type  'ADSC Quantum 350r'
_diffrn_measurement_method       'phi scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0870
_diffrn_reflns_av_unetI/netI     0.0548
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.857
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            118072
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.857
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.254
_diffrn_reflns_theta_min         1.211
_diffrn_source                   'Australian synchrotron MX2'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.728
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    0.995
_exptl_crystal_description       plate
_exptl_crystal_F_000             2144
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.553
_refine_diff_density_min         -1.161
_refine_diff_density_rms         0.044
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.377(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     650
_refine_ls_number_reflns         21204
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.0842
_refine_ls_R_factor_gt           0.0504
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0760P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1316
_refine_ls_wR_factor_ref         0.1498
_reflns_Friedel_coverage         0.970
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.856
_reflns_number_gt                12403
_reflns_number_total             21204
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc05715k2.cif
_cod_data_source_block           Zn_NCP2
_cod_depositor_comments
'Adding full bibliography for 7127162--7127163.cif.'
_cod_database_code               7127163
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.623(11)
 0.377(11)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
3.a Aromatic/amide H refined with riding coordinates:
 N3(H3), C46(H46), N5(H5), C45(H45), C44(H44), C3(H3A), C39(H39), C52(H52),
 C51(H51), C2(H2), C33(H33), C29(H29), C50(H50), C1(H1), C19(H19), C54(H54),
 C24(H24), C32(H32), C35(H35), C8(H8), C36(H36), C9(H9), C25(H25), C21(H21),
 C38(H38), C7(H7), C22(H22), C30(H30), C15(H15), C53(H53), C18(H18), C16(H16)
;
_shelx_res_checksum              54706
_shelx_fab_checksum              82814
_olex2_submission_special_instructions 'No special instructions were received'