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_7715447
_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 Cd2 N9 O12, 2(C2 H6 O)'
_chemical_formula_sum            'C34 H26 Cd2 N9 O14'
_chemical_formula_weight         1009.46
_chemical_name_common            Cd-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                   29.4455(8)
_cell_length_b                   11.1947(3)
_cell_length_c                   14.2083(3)
_cell_measurement_reflns_used    3228
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.0723
_cell_measurement_theta_min      3.1041
_cell_volume                     4683.5(2)
_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(2)
_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  -18.00   83.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5831   19.0000  150.0000 101

  2 omega   43.00   87.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5831 -146.0000   26.0000 44
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0154781000
_diffrn_orient_matrix_UB_12      -0.0438916000
_diffrn_orient_matrix_UB_13      0.0165691000
_diffrn_orient_matrix_UB_21      0.0183844000
_diffrn_orient_matrix_UB_22      -0.0390367000
_diffrn_orient_matrix_UB_23      0.0095207000
_diffrn_orient_matrix_UB_31      0.0017458000
_diffrn_orient_matrix_UB_32      0.0238193000
_diffrn_orient_matrix_UB_33      0.0460821000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0218
_diffrn_reflns_av_unetI/netI     0.0437
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6781
_diffrn_reflns_theta_full        29.14
_diffrn_reflns_theta_max         29.14
_diffrn_reflns_theta_min         3.11
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.974
_exptl_absorpt_correction_T_max  0.847
_exptl_absorpt_correction_T_min  0.755
_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            Colorless
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             2004.0
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.929
_refine_diff_density_min         -0.491
_refine_diff_density_rms         0.131
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.03(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     270
_refine_ls_number_reflns         6434
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0460
_refine_ls_shift/su_max          0.084
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0753P)^2^+5.5710P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1293
_refine_ls_wR_factor_ref         0.1381
_reflns_number_gt                4021
_reflns_number_total             6434
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d4dt00210e2.cif
_cod_data_source_block           23_1_23CdTIA
_cod_depositor_comments
'Adding full bibliography for 7715445--7715447.cif.'
_cod_database_code               7715447
_reflns_odcompleteness_completeness 99.63
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  H10 of C10, {H14B,H14A} of C14, H2 of C2, {H7A,H7B} of C7, H3 of C3, H21 of
  C21, H4 of C4, H1 of C1
 At 1.5 times of:
  H4A of O4, {H15A,H15B,H15C} of C15
2.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C14(H14B,H14A)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C21(H21), C1(H1), C2(H2), C10(H10)
2.c Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C)
2.d Idealised tetrahedral OH refined as rotating group:
 O4(H4A)
;