Novel layered lithium nitridonickelates; effect of Li vacancy concentration on N co-ordination geometry and Ni oxidation state
Barker, Marten G.; Blake, Alexander J.; Gregory, Duncan H.; Siddons, Daniel J.; Smith, Susan E.; Edwards, Peter P.; Hamor, Thomas A.; Chemical Communications  (1999) 1187–; doi:10.1039/a902962a

data_7110559
_publ_section_title
;
 Novel layered lithium nitridonickelates; effect of Li vacancy
 concentration on N co-ordination geometry and Ni oxidation state
;
_journal_issue                   13
_journal_name_full               'Chemical Communications'
_journal_page_first              1187
_journal_paper_doi               10.1039/a902962a
_journal_year                    1999
_chemical_formula_sum            'Li N Ni'
_chemical_formula_weight         79.66
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           187
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P -6 2'
_symmetry_space_group_name_H-M   'P -6 m 2'
_atom_sites_solution_primary     inference
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            1
_cell_length_a                   3.7580(10)
_cell_length_b                   3.7580(10)
_cell_length_c                   3.5400(10)
_cell_measurement_reflns_used    11
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      18.5
_cell_measurement_theta_min      5.5
_cell_volume                     43.30(2)
_computing_cell_refinement       'STADI4 (Stoe & Cie, 1995a)'
_computing_data_collection       'STADI4 (Stoe & Cie, 1995a)'
_computing_data_reduction        'X-RED (Stoe & Cie, 1995b)'
_computing_molecular_graphics    'SHELXTL/PC version 5.03 (Sheldrick, 1995)'
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      297(2)
_diffrn_measurement_device       'Stoe Stadi-4 four-circle diffractometer'
_diffrn_measurement_method       \w-\q
_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  0.0241
_diffrn_reflns_av_sigmaI/netI    0.0126
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            1440
_diffrn_reflns_theta_max         44.72
_diffrn_reflns_theta_min         5.76
_diffrn_standards_decay_%        +/-2
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    10.606
_exptl_absorpt_correction_T_max  0.036
_exptl_absorpt_correction_T_min  0.005
_exptl_absorpt_correction_type   'psi scans'
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    3.055
_exptl_crystal_description       'Irregular block'
_exptl_crystal_F_000             38
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.50
_refine_diff_density_min         -0.86
_refine_diff_density_rms         0.28
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.5(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.283
_refine_ls_goodness_of_fit_obs   1.283
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     7
_refine_ls_number_reflns         164
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.771
_refine_ls_restrained_S_obs      1.283
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_obs          0.0374
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0584P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1095
_refine_ls_wR_factor_obs         0.0803
_reflns_number_observed          164
_reflns_number_total             171
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            902962asup1.cif
_cod_data_source_block           ni3lin
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0584P)^2^] where P=(Fo^2^+2Fc^2^)/3' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w=1/[\s^2^(Fo^2^)+(0.0584P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               7110559