4,4′-Biphenyldicarboxylate sodium coordination compounds as anodes for Na-ion batteries
Choi, Aram; Kim, Yun Kyeong; Kim, Tae Kyung; Kwon, Mi-Sook; Lee, Kyu Tae; Moon, Hoi Ri; J. Mater. Chem. A 2 (2014) 14986–; doi:10.1039/C4TA02424A

data_7235774
_publ_section_title
;
 4,4&#x2032;-Biphenyldicarboxylate sodium coordination compounds as anodes
 for Na-ion batteries
;
_journal_issue                   36
_journal_name_full               'J. Mater. Chem. A'
_journal_page_first              14986
_journal_paper_doi               10.1039/C4TA02424A
_journal_volume                  2
_journal_year                    2014
_chemical_formula_sum            'C14 H9 N0 Na O4'
_chemical_formula_weight         264.2
_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             2013-06-12T15:50:48-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                89.55(3)
_cell_angle_beta                 84.39(3)
_cell_angle_gamma                88.78(3)
_cell_formula_units_Z            2
_cell_length_a                   3.6550(7)
_cell_length_b                   11.214(2)
_cell_length_c                   12.985(3)
_cell_measurement_temperature    100(2)
_cell_volume                     529.54(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.932
_diffrn_measured_fraction_theta_max 0.912
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_wavelength     0.69999
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_unetI/netI     0.0401
_diffrn_reflns_limit_h_max       5
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_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5622
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         29.55
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    0.156
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.657
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             272
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.533
_refine_diff_density_min         -0.887
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     179
_refine_ls_number_reflns         2827
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0748
_refine_ls_R_factor_gt           0.0623
_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^)+(0.1537P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.172
_refine_ls_wR_factor_ref         0.1859
_reflns_number_gt                2257
_reflns_number_total             2827
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ta02424a1.cif
_cod_data_source_block           NaMOF-HT
_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        529.54(18)
_cod_database_code               7235774