Preparation of Co3O4 electrode materials with different microstructures via pseudomorphic conversion of Co-based metal‒organic frameworks
Lee, Kyung Joo; Kim, Tae-Hee; Kim, Tae Kyung; Lee, Jae Hwa; Song, Hyun-Kon; Moon, Hoi Ri; J. Mater. Chem. A 2 (2014) 14393–; doi:10.1039/C4TA02501F

data_7235776
_publ_section_title
;
 Preparation of Co3O4 electrode materials with different microstructures
 via pseudomorphic conversion of Co-based metal--organic frameworks
;
_journal_issue                   35
_journal_name_full               'J. Mater. Chem. A'
_journal_page_first              14393
_journal_paper_doi               10.1039/C4TA02501F
_journal_volume                  2
_journal_year                    2014
_chemical_formula_sum            'C20 H20 Co2 O10 S2'
_chemical_formula_weight         602.34
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2014-04-30T11:53:42-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                72.51(3)
_cell_angle_beta                 78.52(3)
_cell_angle_gamma                73.12(3)
_cell_formula_units_Z            2
_cell_length_a                   7.3489(15)
_cell_length_b                   10.969(2)
_cell_length_c                   16.002(3)
_cell_measurement_temperature    173(2)
_cell_volume                     1168.4(5)
_computing_cell_refinement       'Rigaku RAPID-II'
_computing_data_collection       'Rigaku RAPID-II'
_computing_data_reduction        'Rigaku RAPID-II'
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'image plate'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0983
_diffrn_reflns_av_unetI/netI     0.1295
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11151
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    1.652
_exptl_absorpt_correction_T_max  0.9625
_exptl_absorpt_correction_T_min  0.9446
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Rigaku Rapid Auto'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.712
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             612
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         6.444
_refine_diff_density_min         -1.655
_refine_diff_density_rms         0.288
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         5300
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.183
_refine_ls_R_factor_all          0.175
_refine_ls_R_factor_gt           0.1242
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3121
_refine_ls_wR_factor_ref         0.3591
_reflns_number_gt                3194
_reflns_number_total             5300
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ta02501f2.cif
_cod_data_source_block           CoBDC_rod
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        1168.5(4)
_cod_database_code               7235776