Novel Lithium-Containing Honeycomb Structures
Vinod Kumar; Neha Bhardwaj; Nobel Tomar; Vaishali Thakral; S. Uma; Inorganic Chemistry 51 (2012) 10471–10473; doi:10.1021/ic301125n

data_4330628
_publ_contact_author_address
;Dr. S. Uma
Department of Chemistry
University of Delhi
Delhi-110007
India
;
_publ_contact_author_email       suma@chemistry.du.ac.in
_publ_contact_author_fax         91(011)27666605
_publ_contact_author_name        'Dr. S. Uma'
_publ_contact_author_phone       91(011)27666650
_publ_section_title
;
 Novel Lithium-Containing Honeycomb Structures
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10471
_journal_page_last               10473
_journal_paper_doi               10.1021/ic301125n
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'Cu2.72 Li7.40 O12 Te1.88'
_chemical_formula_sum            'Cu2.72 Li7.4 O12 Te1.88'
_chemical_formula_weight         656.07
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2011-12-26T17:04:42-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 115.19(2)
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   5.4477(10)
_cell_length_b                   8.6822(12)
_cell_length_c                   5.3247(10)
_cell_measurement_temperature    293(2)
_cell_volume                     227.90(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0158
_diffrn_reflns_av_unetI/netI     0.0101
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            2203
_diffrn_reflns_theta_full        30.51
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         4.23
_exptl_absorpt_coefficient_mu    12.267
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    4.78
_exptl_crystal_description       Irregular
_exptl_crystal_F_000             295
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.908
_refine_diff_density_min         -0.966
_refine_diff_density_rms         0.125
_refine_ls_extinction_coef       0.0029(6)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     27
_refine_ls_number_reflns         374
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.135
_refine_ls_R_factor_all          0.013
_refine_ls_R_factor_gt           0.013
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0245P)^2^+0.9675P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0311
_reflns_number_gt                374
_reflns_number_total             374
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301125n_si_001_2.cif
_cod_data_source_block           Li7.40Cu2.72Te1.88O12
_cod_original_cell_volume        227.90(7)
_cod_original_sg_symbol_Hall     '-C 2y '
_cod_original_formula_sum        'Cu2.72 Li7.40 O12 Te1.88'
_cod_database_code               4330628