A synchrotron X-ray study of triclinic LiCa~2~Nb~3~O~10~ with perovskite-type slabs
Ishizawa, Nobuo; Yamashita, Reiko; Oishi, Shuji; Hester, James R.; Kishimoto, Shunji; Acta Crystallographica Section C 57 (2001) 1006–1009; doi:10.1107/S0108270101009453

data_2012180
_publ_section_title
;
 A synchrotron X-ray study of triclinic LiCa~2~Nb~3~O~10~ with
 perovskite-type slabs
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1006
_journal_page_last               1009
_journal_paper_doi               10.1107/S0108270101009453
_journal_volume                  57
_journal_year                    2001
_chemical_formula_structural     'Li Ca2 Nb3 O10'
_chemical_formula_sum            'Ca2 Li Nb3 O10'
_chemical_formula_weight         525.83
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                89.999(4)
_cell_angle_beta                 90.245(4)
_cell_angle_gamma                89.999(5)
_cell_formula_units_Z            4
_cell_length_a                   5.4809(3)
_cell_length_b                   5.4804(3)
_cell_length_c                   26.5533(16)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      50.74
_cell_measurement_theta_min      32.463
_cell_volume                     797.59(8)
_computing_cell_refinement       'Xtal3.4 (Hall et al., 1995)'
_computing_data_collection       'DIFF14A (Vaalsta & Hester, 1997)'
_computing_data_reduction        Xtal3.4
_computing_molecular_graphics
'ORTEP (Johnson, 1970) and ATOMS (Dowty, 1995)'
_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  'KEK BL14A four-circle'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  silicon
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     .75008(2)
_diffrn_reflns_av_R_equivalents  .021
_diffrn_reflns_av_sigmaI/netI    .009
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            5607
_diffrn_reflns_theta_full        32.50
_diffrn_reflns_theta_max         32.50
_diffrn_reflns_theta_min         .81
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 200
_diffrn_standards_number         8
_exptl_absorpt_coefficient_mu    5.565
_exptl_absorpt_correction_T_max  .885
_exptl_absorpt_correction_T_min  .598
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(de Meulenaer & Tompa, 1965)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.379
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             984
_exptl_crystal_size_max          .08
_exptl_crystal_size_mid          .05
_exptl_crystal_size_min          .03
_refine_diff_density_max         2.13
_refine_diff_density_min         -4.03
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .941
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     297
_refine_ls_number_reflns         4904
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      .941
_refine_ls_R_factor_all          .059
_refine_ls_R_factor_gt           .051
_refine_ls_shift/su_max          .002
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.101P)^2^+5.14P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .169
_reflns_number_gt                3750
_reflns_number_total             4904
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            br1337.cif
_cod_data_source_block           I
_cod_database_code               2012180
_cod_database_fobs_code          2012180