Mixed-Ligand-Architected 2D Co(II)-MOF Expressing a Novel Topology for an Efficient Photoanode for Water Oxidation Using Visible Light.
Natarajan, Kaushik; Gupta, Anoop K.; Ansari, Shagufi Naz; Saraf, Mohit; Mobin, Shaikh M.; ACS applied materials & interfaces 11 (2019) 13295–13303; doi:10.1021/acsami.9b01754

data_4514530
_publ_section_title
;
 Mixed-Ligand-Architected 2D Co(II)-MOF Expressing a Novel Topology for an
 Efficient Photoanode for Water Oxidation Using Visible Light.
;
_journal_issue                   14
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              13295
_journal_page_last               13303
_journal_paper_doi               10.1021/acsami.9b01754
_journal_volume                  11
_journal_year                    2019
_chemical_formula_moiety         '0.5(C180 H148 Co10 N8 O64), H4 O2'
_chemical_formula_sum            'C90 H78 Co5 N4 O34'
_chemical_formula_weight         2054.21
_space_group_crystal_system      orthorhombic
_space_group_IT_number           66
_space_group_name_Hall           '-C 2 2c'
_space_group_name_H-M_alt        'C c c m'
_symmetry_space_group_name_Hall  '-C 2 2c'
_symmetry_space_group_name_H-M   'C c c m'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2018-10-22
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.412(5)
_cell_length_b                   21.469(5)
_cell_length_c                   35.264(5)
_cell_measurement_reflns_used    853
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.496
_cell_measurement_theta_min      1.702
_cell_volume                     10911(5)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'BRUKER SMART APEX'
_diffrn_measurement_method       /w-scans
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.1014
_diffrn_reflns_av_unetI/netI     0.0712
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            27547
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         25.496
_diffrn_reflns_theta_min         1.702
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.818
_exptl_absorpt_correction_T_max  0.887
_exptl_absorpt_correction_T_min  0.831
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             4212
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.548
_refine_diff_density_min         -0.797
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         5183
_refine_ls_number_restraints     355
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.1009
_refine_ls_R_factor_gt           0.0685
_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^)+(0.0813P)^2^+17.6291P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1611
_refine_ls_wR_factor_ref         0.1833
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3487
_reflns_number_total             5183
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am9b01754_si_002.cif
_cod_data_source_block           CoMOF
_cod_database_code               4514530
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_max   0.887
_shelx_estimated_absorpt_t_min   0.828
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: H7AA(0.5) H7AB(0.5) H7AC(0.5) H1WA(0.5) H1WB(0.5)
5.a Riding coordinates:
 O14(H14B,H14A), C7A(H7AA,H7AB,H7AC)
5.b Free rotating group:
 O1W(H1WA,H1WB)
5.c Secondary CH2 refined with riding coordinates:
 C6A(H6AA,H6AB), C17A(H17A,H17B)
5.d Aromatic/amide H refined with riding coordinates:
 C1A(H1A), C2A(H2A), C3A(H3A), C4A(H4A), C10A(H10A), C13A(H13A), C15A(H15A),
 C20A(H20A), C21A(H21A), C22A(H22A), C23A(H23A)
;
_shelx_res_checksum              40863
_shelx_hkl_checksum              5003
_shelx_fab_checksum              83054
_olex2_submission_special_instructions 'No special instructions were received'