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_4514445
_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         'C20 H13 N3 Ni O5'
_chemical_formula_sum            'C20 H13 N3 Ni O5'
_chemical_formula_weight         434.04
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_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_creation_date             2017-11-26
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 96.123(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.2177(4)
_cell_length_b                   10.8688(4)
_cell_length_c                   22.4117(9)
_cell_measurement_reflns_used    2050
_cell_measurement_temperature    120(10)
_cell_measurement_theta_max      27.5920
_cell_measurement_theta_min      3.3150
_cell_volume                     1748.12(14)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2116
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
--------------------------------------------------------------------------
  1  \w      7.00  87.00   1.00    2.00    --   18.94  57.00 -60.00   80
  2  \w      7.00  88.00   1.00    2.00    --   18.94  57.00-150.00   81
  3  \w      0.00  27.00   1.00    2.00    --  -19.25  57.00 -30.00   27
  4  \w     -2.00  25.00   1.00    2.00    --   18.94  37.00 120.00   27
  5  \w    -74.00 -37.00   1.00    2.00    --  -19.25-178.00   0.00   37
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0278199000
_diffrn_orient_matrix_UB_12      0.0033481000
_diffrn_orient_matrix_UB_13      0.0312784000
_diffrn_orient_matrix_UB_21      -0.0895058000
_diffrn_orient_matrix_UB_22      0.0224501000
_diffrn_orient_matrix_UB_23      0.0047649000
_diffrn_orient_matrix_UB_31      -0.0313631000
_diffrn_orient_matrix_UB_32      -0.0611836000
_diffrn_orient_matrix_UB_33      0.0034766000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0553
_diffrn_reflns_av_unetI/netI     0.0894
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            7238
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.89
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.151
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58186
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic greenish green'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.649
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.480
_refine_diff_density_min         -0.536
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.833
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         3087
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.833
_refine_ls_R_factor_all          0.0721
_refine_ls_R_factor_gt           0.0467
_refine_ls_shift/su_max          0.067
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0720P)^2^+3.3410P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1057
_refine_ls_wR_factor_ref         0.1307
_reflns_number_gt                2303
_reflns_number_total             3087
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            am9b06114_si_003.cif
_cod_data_source_block           2
_cod_original_cell_volume        1748.12(13)
_cod_database_code               4514445
_chemical_oxdiff_formula         'Ni C O N'
_chemical_oxdiff_usercomment     Ni-OH-BDC-1
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C12(H12), N1(H1A), C15(H15), C17(H17), C2(H2), C19(H19), C10(H10), C9(H9),
 C11(H11), C3(H3), C5(H5), C4(H4)
2.b Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.587
_oxdiff_exptl_absorpt_empirical_full_min 0.453