Structural filiations in the new complex titanates SrLi<i>M</i>Ti~4~O~11~ (<i>M</i> = Cr, Fe)
Imaz, Inhar; Pechev, Stanislav; Gravereau, Pierre; Chaminade, Jean-Pierre; Kosseva, Iovka; Peshev, Pavel; Bouree, Francoise; Acta Crystallographica Section B 63 (2007) 26–36; doi:10.1107/S0108768106041929

data_2102733
_publ_section_title
;
 Structural filiations in the new complex titanates
 SrLi<i>M</i>Ti~4~O~11~ (<i>M</i> = Cr, Fe)
;
_journal_coeditor_code           LC5052
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              26
_journal_page_last               36
_journal_paper_doi               10.1107/S0108768106041929
_journal_volume                  63
_journal_year                    2007
_chemical_formula_moiety         'Cr Li O11 Sr Ti4'
_chemical_formula_sum            'Cr Li O11 Sr Ti4'
_chemical_formula_weight         514.16
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.798(2)
_cell_length_b                   5.7630(10)
_cell_length_c                   9.890(2)
_cell_measurement_reflns_used    41
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.7
_cell_measurement_theta_min      1.0
_cell_volume                     786.4(2)
_computing_cell_refinement       DENZO-SCALEPACK(Otwinovski,Minor,1997)
_computing_data_collection       'Collect, Nonius B.V., 1999)'
_computing_data_reduction        DENZO-SCALEPACK(Otwinovski,Minor,1997)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_device_type  'four circle diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.047
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6546
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         2.95
_exptl_absorpt_coefficient_mu    11.745
_exptl_absorpt_correction_T_max  0.89
_exptl_absorpt_correction_T_min  0.55
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    4.343
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             876
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.76
_refine_diff_density_min         -0.74
_refine_ls_extinction_coef       0.0007(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.18
_refine_ls_matrix_type           full
_refine_ls_number_parameters     98
_refine_ls_number_reflns         1243
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_gt           0.04
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+8.8912P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.073
_reflns_number_gt                957
_reflns_number_total             1243
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            lc5052.cif
_cod_data_source_block           cr4d
_cod_database_code               2102733