Formation of One-Dimensional Coordination Chains for High-Performance Anode Materials of Lithium-Ion Batteries via a Bottom-Up Approach.
Du, Jia; Li, Yong; Liu, Hongwen; Shi, Wei; Moskaleva, Lyudmila V.; Cheng, Peng; ACS applied materials & interfaces 11 (2019) 25863–25869; doi:10.1021/acsami.9b06114

data_4514446
_publ_section_title
;
 Formation of One-Dimensional Coordination Chains for High-Performance
 Anode Materials of Lithium-Ion Batteries via a Bottom-Up Approach.
;
_journal_issue                   29
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              25863
_journal_page_last               25869
_journal_paper_doi               10.1021/acsami.9b06114
_journal_volume                  11
_journal_year                    2019
_chemical_formula_moiety         'C32 H22 N6 Ni O5'
_chemical_formula_sum            'C32 H22 N6 Ni O5'
_chemical_formula_weight         629.26
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2017-05-31
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.9446(4)
_cell_length_b                   17.4259(5)
_cell_length_c                   22.8666(6)
_cell_measurement_reflns_used    4949
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.8510
_cell_measurement_theta_min      3.5780
_cell_volume                     5955.0(3)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XH (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  multi-scan
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_av_unetI/netI     0.0674
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17426
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.010
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_min         2.966
_exptl_absorpt_coefficient_mu    0.703
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84465
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_description       block
_exptl_crystal_F_000             2592
_refine_diff_density_max         1.378
_refine_diff_density_min         -0.484
_refine_diff_density_rms         0.083
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.10(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     795
_refine_ls_number_reflns         7367
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0810
_refine_ls_R_factor_gt           0.0632
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1044P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1561
_refine_ls_wR_factor_ref         0.1729
_reflns_Friedel_coverage         0.946
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                5911
_reflns_number_total             7367
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am9b06114_si_002.cif
_cod_data_source_block           1
_cod_database_code               4514446
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.90(3)
 0.10(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H) groups
3.a Riding coordinates:
 O15(H15)
3.b Aromatic/amide H refined with riding coordinates:
 N67(H67), N16(H16), N44(H44), C6(H6), C28(H28), C27(H27), C71(H71), C69(H69),
 C8(H8), C4(H4), C72(H72), C70(H70), N75(H75), C20(H20), C34(H34), C32(H32),
 C30(H30), C58(H58), C57(H57), C62(H62), C63(H63), C29(H29), C23(H23), C88(H88),
  C64(H64), C56(H56), C48(H48), C21(H21), C80(H80), C55(H55), C49(H49),
 C22(H22), C36(H36), C51(H51), C87(H87), C65(H65), C50(H50), C85(H85), C86(H86),
  C77(H77), C78(H78), C79(H79)
3.c Idealised tetrahedral OH refined as rotating group:
 O43(H43)
;
_olex2_submission_special_instructions 'No special instructions were received'