Lithium cycling in a self-assembled copper chloride-polyether hybrid electrode.
Jaffe, Adam; Karunadasa, Hemamala I.; Inorganic chemistry 53 (2014) 6494–6496; doi:10.1021/ic500860t

data_4338815
_publ_section_title
;
 Lithium cycling in a self-assembled copper chloride-polyether hybrid
 electrode.
;
_journal_issue                   13
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6494
_journal_page_last               6496
_journal_paper_doi               10.1021/ic500860t
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'Cl4 Cu, C6 H18 N2 O2'
_chemical_formula_sum            'C6 H18 Cl4 Cu N2 O2'
_chemical_formula_weight         355.58
_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_Hall           '-P 2ab 2ac'
_space_group_name_H-M_alt        'P c c n'
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_audit_creation_date             2013-09-16
_audit_creation_method
;
  Olex2 1.2
  (compiled 2013.04.25 svn.r2679, GUI svn.r4466)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.6139(13)
_cell_length_b                   7.5944(4)
_cell_length_c                   7.6259(4)
_cell_measurement_temperature    298(2)
_cell_volume                     1367.58(13)
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.9966
_diffrn_measured_fraction_theta_max 0.9966
_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  0.0845
_diffrn_reflns_av_unetI/netI     0.0224
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            58613
_diffrn_reflns_theta_full        26.9593
_diffrn_reflns_theta_max         26.96
_diffrn_reflns_theta_min         2.82
_exptl_absorpt_coefficient_mu    2.362
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6868
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS Inc.)'
_exptl_crystal_density_diffrn    1.7269
_exptl_crystal_F_000             724
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.002
_refine_diff_density_max         0.6043
_refine_diff_density_min         -0.6462
_refine_diff_density_rms         0.1534
_refine_ls_d_res_high            0.7839
_refine_ls_d_res_low             7.2297
_refine_ls_goodness_of_fit_ref   1.0936
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    13
_refine_ls_number_parameters     70
_refine_ls_number_reflns         1479
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0936
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0280
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0289P)^2^+0.6562P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0661
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              30
_reflns_limit_h_min              0
_reflns_limit_k_max              9
_reflns_limit_k_min              0
_reflns_limit_l_max              9
_reflns_limit_l_min              0
_reflns_number_gt                1096
_reflns_number_total             1479
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            ic500860t_si_002.cif
_cod_data_source_block           aj46j
_cod_depositor_comments          'Adding full bibliography for 4338815.cif.'
_cod_database_code               4338815
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All N(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1d,H1e), C2(H2a,H2b), C3(H3a,H3b)
2.b Idealised Me refined as rotating group:
 N1(H1a,H1b,H1c)
;