A series of isostructural metal-organic frameworks for an enhanced electro-catalytic oxygen evolution reaction.
Jhariat, Pampa; Kareem, Abdul; Kumari, Priyanka; Sarfudeen, Shafeeq; Panda, Premchand; Senthilkumar, Sellappan; Panda, Tamas; Dalton transactions (Cambridge, England : 2003) 53 (2024) 6568–6574; doi:10.1039/d4dt00210e

data_7715446
_publ_section_title
;
 A series of isostructural metal-organic frameworks for an enhanced
 electro-catalytic oxygen evolution reaction.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6568
_journal_page_last               6574
_journal_paper_doi               10.1039/d4dt00210e
_journal_volume                  53
_journal_year                    2024
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C30 H14 Co2 N9 O12, 2(C2 H6 O)'
_chemical_formula_sum            'C34 H27 Co2 N9 O14'
_chemical_formula_weight         903.51
_chemical_name_common            Co-5TIA-X
_space_group_crystal_system      orthorhombic
_space_group_IT_number           36
_space_group_name_Hall           'C 2c -2'
_space_group_name_H-M_alt        'C m c 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2020-04-23
_audit_creation_method
;
  Olex2 1.2-ac2
  (compiled Nov  7 2012 10:34:12, GUI svn.r4372)
;
_audit_update_record
;
2024-03-01 deposited with the CCDC.	2024-03-05 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   29.746(2)
_cell_length_b                   11.0402(7)
_cell_length_c                   13.3648(7)
_cell_measurement_reflns_used    2827
_cell_measurement_temperature    293
_cell_measurement_theta_max      29.2154
_cell_measurement_theta_min      3.0423
_cell_volume                     4389.0(5)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 16.1640
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details
;
  1 omega  -57.00  -31.00   1.0000  118.1400
omega____ theta____ kappa____ phi______ frames
    -      -18.5831  137.0000   38.0000 26

  2 omega  -46.00   14.00   1.0000  118.1400
omega____ theta____ kappa____ phi______ frames
    -       18.5831  -19.0000 -150.0000 60

  3 omega  -22.00   44.00   1.0000  118.1400
omega____ theta____ kappa____ phi______ frames
    -       18.5831  -37.0000  120.0000 66
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0238073000
_diffrn_orient_matrix_UB_12      0.0017488000
_diffrn_orient_matrix_UB_13      0.0030292000
_diffrn_orient_matrix_UB_21      -0.0013955000
_diffrn_orient_matrix_UB_22      0.0429283000
_diffrn_orient_matrix_UB_23      0.0392969000
_diffrn_orient_matrix_UB_31      -0.0004074000
_diffrn_orient_matrix_UB_32      -0.0477179000
_diffrn_orient_matrix_UB_33      0.0355687000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0475
_diffrn_reflns_av_unetI/netI     0.0629
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6377
_diffrn_reflns_theta_full        29.28
_diffrn_reflns_theta_max         29.28
_diffrn_reflns_theta_min         3.05
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.826
_exptl_absorpt_correction_T_max  0.876
_exptl_absorpt_correction_T_min  0.765
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1840
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.322
_refine_diff_density_min         -0.863
_refine_diff_density_rms         0.133
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     261
_refine_ls_number_reflns         6100
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0771
_refine_ls_R_factor_gt           0.0659
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1293P)^2^+7.1924P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1961
_refine_ls_wR_factor_ref         0.2126
_reflns_number_gt                3578
_reflns_number_total             6100
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d4dt00210e2.cif
_cod_data_source_block           CoTIA
_cod_depositor_comments
'Adding full bibliography for 7715445--7715447.cif.'
_cod_database_code               7715446
_reflns_odcompleteness_completeness 99.44
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  H14 of C14, H1A of N1, H5 of C5, H4 of C4, H8 of C8, H1 of C1, {H12B,H12A}
  of C12, H10 of C10, H9 of C9
 At 1.5 times of:
  H1B of O1, {H18B,H18C,H18A} of C18
2. Uiso/Uaniso restraints and constraints
Uanis(C18) = Uanis(C12) = Uanis(O1)
3.a Secondary CH2 refined with riding coordinates:
 C12(H12B,H12A)
3.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C1(H1), N1(H1A), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10)
3.c Idealised Me refined as rotating group:
 C18(H18B,H18C,H18A)
3.d Idealised tetrahedral OH refined as rotating group:
 O1(H1B)
;