Excellent Supercapacitor and Sensor Performance of Robust Cobalt Phosphinate Ferrocenyl Organic Framework Materials Achieved by Intrinsic Redox and Structure Properties
Khrizanforov, Mikhail; Shekurov, Ruslan Petrovich; Vasili, Miluykov; Gilmanova, Leysan; Kataeva, Olga; Yamaleeva, Zilya; Gerasimova, Tatiana; Ermolaev, Vadim; Gubaidullin, Aidar Timergalievich; Laskin, Artem; Budnikova, Yulia H.; Dalton Transactions  (2019) –; doi:10.1039/C9DT03592C

data_7701393
_publ_section_title
;
 Excellent Supercapacitor and Sensor Performance of Robust Cobalt
 Phosphinate Ferrocenyl Organic Framework Materials Achieved by Intrinsic
 Redox and Structure Properties
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/C9DT03592C
_journal_year                    2019
_chemical_formula_moiety         'C10 H14 Co Fe O6 P2, 2(H2 O)'
_chemical_formula_sum            'C10 H18 Co Fe O8 P2'
_chemical_formula_weight         442.96
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2019-08-13 deposited with the CCDC.    2019-10-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.316(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.0734(6)
_cell_length_b                   5.3953(3)
_cell_length_c                   13.2485(7)
_cell_measurement_reflns_used    3657
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      32.69
_cell_measurement_theta_min      3.12
_cell_volume                     710.55(7)
_computing_cell_refinement       'APEX3 v2018.1-0'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT NT v6.0 (Bruker AXS, 2003)'
_computing_molecular_graphics    'Mercury CSD 4.1.0'
_computing_publication_material  'enCIFer Version 1.7.1'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0433
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10412
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.994
_diffrn_reflns_theta_min         2.049
_exptl_absorpt_coefficient_mu    2.451
_exptl_absorpt_correction_T_max  0.7468
_exptl_absorpt_correction_T_min  0.6694
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.070
_exptl_crystal_description       prizm
_exptl_crystal_F_000             450
_exptl_crystal_size_max          0.153
_exptl_crystal_size_mid          0.148
_exptl_crystal_size_min          0.087
_refine_diff_density_max         0.485
_refine_diff_density_min         -0.539
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     123
_refine_ls_number_reflns         1718
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0277
_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^)+(0.0318P)^2^+0.6887P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0718
_refine_ls_wR_factor_ref         0.0761
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1416
_reflns_number_total             1718
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt03592c2.cif
_cod_data_source_block           mil15
_cod_database_code               7701393
_shelx_shelxl_version_number     2017/1
_shelx_res_checksum              42794