Two alkali metal chlorites, LiClO~2~ and KClO~2~
Smolentsev, Anton I.; Naumov, Dmitry Yu.; Acta Crystallographica Section C 61 (2005) i17–i19; doi:10.1107/S0108270104032482

data_2014617
_publ_section_title
;
 Two alkali metal chlorites, LiClO~2~ and KClO~2~
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i17
_journal_page_last               i19
_journal_paper_doi               10.1107/S0108270104032482
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'Li Cl O2'
_chemical_formula_moiety         'O2 Cl , Li'
_chemical_formula_structural     'Li Cl O2'
_chemical_formula_sum            'Cl Li O2'
_chemical_formula_weight         74.39
_chemical_name_common            'lithium chlorite'
_chemical_name_systematic        'lithium chlorate(III)'
_space_group_IT_number           138
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4ac 2ac'
_symmetry_space_group_name_H-M   'P 42/n c m :2'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.7223(11)
_cell_length_b                   4.7223(11)
_cell_length_c                   10.298(3)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14.80
_cell_measurement_theta_min      12.55
_cell_volume                     229.65(10)
_computing_cell_refinement       CD4CA0
_computing_data_collection       'CD4CA0 (Enraf-Nonius, 1989)'
_computing_data_reduction        'CADDAT (Enraf-Nonius, 1989)'
_computing_molecular_graphics    'BS (Ozawa & Kang, 2004)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       2\q/\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0168
_diffrn_reflns_av_sigmaI/netI    0.0724
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            134
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.85
_diffrn_reflns_theta_min         3.96
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.298
_exptl_absorpt_correction_T_max  0.9499
_exptl_absorpt_correction_T_min  0.7458
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(CADDAT; Enraf-Nonius, 1989)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.152
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             144
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.351
_refine_diff_density_min         -0.325
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.909
_refine_ls_matrix_type           full
_refine_ls_number_parameters     13
_refine_ls_number_reflns         133
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.909
_refine_ls_R_factor_all          0.0870
_refine_ls_R_factor_gt           0.0466
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0497P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0900
_refine_ls_wR_factor_ref         0.0967
_reflns_number_gt                87
_reflns_number_total             133
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bc1064.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 42/n c m'
_cod_database_code               2014617
_cod_database_fobs_code          2014617