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_7235775
_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            'C36 H40 Co3 N4 O16'
_chemical_formula_weight         961.51
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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             2014-04-30T11:05:48-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 111.28(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.182(3)
_cell_length_b                   9.4700(19)
_cell_length_c                   16.361(3)
_cell_measurement_temperature    100(2)
_cell_volume                     2336.3(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_wavelength     0.70002
_diffrn_reflns_av_R_equivalents  0.0841
_diffrn_reflns_av_unetI/netI     0.0751
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17122
_diffrn_reflns_theta_full        26
_diffrn_reflns_theta_max         26
_diffrn_reflns_theta_min         2.59
_exptl_absorpt_coefficient_mu    1.017
_exptl_absorpt_correction_T_max  0.9509
_exptl_absorpt_correction_T_min  0.8877
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             986
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.681
_refine_diff_density_min         -0.647
_refine_diff_density_rms         0.11
_refine_ls_extinction_coef       0.036(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.962
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         4776
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.962
_refine_ls_R_factor_all          0.1174
_refine_ls_R_factor_gt           0.0801
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1539P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.216
_refine_ls_wR_factor_ref         0.2357
_reflns_number_gt                2785
_reflns_number_total             4776
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ta02501f2.cif
_cod_data_source_block           CoBDC_plate
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' 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        2336.3(8)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7235775