Design and synthesis of nanoporous carbon materials using Cd-based homochiral metal‒organic frameworks as precursors for supercapacitor application
Zhang, Guangju; Xiu, Siqi; Wei, Ying; Zhang, Qingguo; Cai, Kedi; CrystEngComm 20 (2018) 4364–; doi:10.1039/C8CE01027G

data_7231197
_publ_section_title
;
 Design and synthesis of nanoporous carbon materials using Cd-based
 homochiral metal--organic frameworks as precursors for supercapacitor
 application
;
_journal_issue                   31
_journal_name_full               CrystEngComm
_journal_page_first              4364
_journal_paper_doi               10.1039/C8CE01027G
_journal_volume                  20
_journal_year                    2018
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C8 H8 Cd2 O12'
_chemical_formula_sum            'C8 H8 Cd2 N0 O12'
_chemical_formula_weight         520.94
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_method
;

Olex2 1.2

(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)

;
_audit_update_record
;
2018-06-19 deposited with the CCDC.
2018-07-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.5242(3)
_cell_length_b                   7.9258(3)
_cell_length_c                   19.5829(8)
_cell_measurement_reflns_used    5094
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.344
_cell_measurement_theta_min      2.773
_cell_volume                     1167.83(8)
_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)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_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  0.0315
_diffrn_reflns_av_unetI/netI     0.0337
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            8685
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.420
_diffrn_reflns_theta_min         2.080
_exptl_absorpt_coefficient_mu    3.715
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    2.963
_exptl_crystal_description       block
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.518
_refine_diff_density_min         -0.834
_refine_diff_density_rms         0.162
_refine_ls_abs_structure_details
;

 Flack x determined using 1076 quotients [(I+)-(I-)]/[(I+)+(I-)]

 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).

;
_refine_ls_abs_structure_Flack   0.02(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         2935
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0332
_refine_ls_R_factor_gt           0.0291
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0419P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0682
_refine_ls_wR_factor_ref         0.0699
_reflns_Friedel_coverage         0.714
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                2715
_reflns_number_total             2935
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce01027g2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7231197--7231198.cif.'
_cod_database_code               7231197
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.571
_shelx_estimated_absorpt_t_min   0.539
_olex2_refinement_description
;

1. Fixed Uiso

 At 1.2 times of:

  All C(H) groups

 At 1.5 times of:

  All O(H) groups

2. Restrained distances

 O3-H3

 0.86 with sigma of 0.02

3.a Riding coordinates:

 O10(H10), O9(H9), O4(H4)

3.b Ternary CH refined with riding coordinates:

 C7(H7), C3(H3A), C2(H2), C8(H8)

;