Boosting Photocatalytic Hydrogen Production of Porphyrinic MOFs: The Metal Location in Metalloporphyrin Matters
Leng, Fucheng; Liu, Hang; Ding, Meili; Lin, Qi-Pu; Jiang, Hai-Long; ACS Catalysis 8 (2018) 4583–; doi:10.1021/acscatal.8b00764

data_4515585
_publ_section_title
;
 Boosting Photocatalytic Hydrogen Production of Porphyrinic MOFs: The
 Metal Location in Metalloporphyrin Matters
;
_journal_issue                   5
_journal_name_full               'ACS Catalysis'
_journal_page_first              4583
_journal_paper_doi               10.1021/acscatal.8b00764
_journal_volume                  8
_journal_year                    2018
_chemical_formula_moiety         '0.13(C96 H48 In6 N8 O20), 0.23(O)'
_chemical_formula_sum            'C12 H6 In0.75 N O2.73'
_chemical_formula_weight         294.01
_space_group_crystal_system      orthorhombic
_space_group_IT_number           65
_space_group_name_Hall           '-C 2 2'
_space_group_name_H-M_alt        'C m m m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2017-09-07
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   7.125
_cell_length_b                   33.622
_cell_length_c                   16.583
_cell_measurement_reflns_used    9785
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      60.929
_cell_measurement_theta_min      6.716
_cell_volume                     3972.570
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_unetI/netI     0.0171
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            29135
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.23
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.901
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    0.983
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fusiformis
_exptl_crystal_F_000             1149
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.111
_refine_diff_density_min         -2.903
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     133
_refine_ls_number_reflns         2284
_refine_ls_number_restraints     347
_refine_ls_restrained_S_all      1.274
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0425
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0571P)^2^+42.5310P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1190
_refine_ls_wR_factor_ref         0.1202
_reflns_number_gt                2135
_reflns_number_total             2284
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cs8b00764_si_002.cif
_cod_data_source_block           a
_cod_original_cell_volume        3972.6
_cod_database_code               4515585
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained planarity
 C6, C7A, C8A, C9, C10, O1A
 with sigma of 0.01
 C6, C7B, C8B, C9, C10, O1B
 with sigma of 0.01
3. Rigid bond restraints
 In2, O3A, O3B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C6 \\sim C7A \\sim C8A \\sim C7B \\sim C8B \\sim C9 \\sim C10 \\sim O1A \\sim
O1B: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
In2 \\sim N1 \\sim N2: within 2A with sigma of 0.001 and sigma for terminal
atoms of 0.002
In2 \\sim O3A \\sim O3B: within 2A with sigma of 0.001 and sigma for terminal
atoms of 0.002
In1 \\sim In2: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
Uanis(In2) \\sim Ueq, Uanis(N1) \\sim Ueq, Uanis(N2) \\sim Ueq: with sigma of
0.001 and sigma for terminal atoms of 0.002
Uanis(O3A) \\sim Ueq, Uanis(O3B) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.1 and sigma
for terminal atoms of 0.2
5. Others
 Sof(C7B)=Sof(H7B)=Sof(C8B)=Sof(H8B)=Sof(O1B)=1-FVAR(1)
 Sof(C7A)=Sof(H7A)=Sof(C8A)=Sof(H8A)=Sof(O1A)=FVAR(1)
 Fixed Sof: In2(0.125)
6.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C5(H5), C7A(H7A), C8A(H8A), C7B(H7B), C8B(H8B)
;
_olex2_submission_special_instructions 'No special instructions were received'