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_2102732
_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                   13.8180(10)
_cell_length_b                   5.7550(10)
_cell_length_c                   9.9010(10)
_cell_measurement_reflns_used    4
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      2
_cell_measurement_theta_min      1
_cell_volume                     787.35(17)
_computing_cell_refinement       DENZO-SCALEPACK(Otwinowski,Minor,1997)
_computing_data_collection       'Collect, Nonius B.V., 1999)'
_computing_data_reduction        DENZO-SCALEPACK(Otwinowski,Minor,1997)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997b)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997a)'
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_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  0.025
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10321
_diffrn_reflns_theta_full        32.03
_diffrn_reflns_theta_max         32.03
_diffrn_reflns_theta_min         2.53
_exptl_absorpt_coefficient_mu    11.731
_exptl_absorpt_correction_T_max  0.44
_exptl_absorpt_correction_T_min  0.35
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    4.337
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'oval block'
_exptl_crystal_F_000             876
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.63
_refine_diff_density_min         -0.63
_refine_ls_extinction_coef       0.0030(3)
_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   1.20
_refine_ls_matrix_type           full
_refine_ls_number_parameters     98
_refine_ls_number_reflns         1493
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.295
_refine_ls_R_factor_gt           0.023
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0153P)^2^+2.5599P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.056
_reflns_number_gt                1393
_reflns_number_total             1493
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            lc5052.cif
_cod_data_source_block           cr312
_cod_database_code               2102732