Structural behaviour of synthetic Co~2~SiO~4~ at low temperatures
Sazonov, Andrew; Meven, Martin; Hutanu, Vladimir; Kaiser, Volker; Heger, Gernot; Trots, Dmytro; Merz, Michael; Acta Crystallographica Section B 64 (2008) 661–668; doi:10.1107/S010876810803214X

data_2104228
_publ_section_title
;
 Structural behaviour of synthetic Co~2~SiO~4~ at low temperatures
;
_journal_coeditor_code           BP5014
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              661
_journal_page_last               668
_journal_paper_doi               10.1107/S010876810803214X
_journal_volume                  64
_journal_year                    2008
_chemical_formula_moiety         'Co2 Si O4'
_chemical_formula_structural     'Co2 Si O4'
_chemical_formula_sum            'Co2 O4 Si'
_chemical_formula_weight         209.95
_chemical_name_systematic        ?
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   10.28640(10)
_cell_length_b                   5.98720(10)
_cell_length_c                   4.77850(10)
_cell_measurement_temperature    2.5
_cell_volume                     294.292(8)
_computing_cell_refinement       'not used'
_computing_data_collection       'DIF4, see text'
_computing_data_reduction        'PRON2K, see text'
_computing_molecular_graphics    'DIAMOND, see text'
_computing_structure_refinement  'FULLPROF, see text'
_computing_structure_solution    'not used'
_diffrn_ambient_temperature      2.5
_diffrn_measured_fraction_theta_full 0.83
_diffrn_measurement_device       '4-circle diffractometer'
_diffrn_measurement_device_type  'single-crystal diffractometer HEiDi'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'Cu (420)'
_diffrn_radiation_probe          neutron
_diffrn_radiation_source         'nuclear reactor'
_diffrn_radiation_type           'constant wavelength neutron diffraction'
_diffrn_radiation_wavelength     0.552
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3226
_diffrn_reflns_theta_full        25.39
_diffrn_reflns_theta_max         37.87
_diffrn_reflns_theta_min         1.54
_diffrn_standards_decay_%        0.7
_diffrn_standards_interval_time  360
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.031
_exptl_absorpt_correction_T_max  0.947
_exptl_absorpt_correction_T_min  0.915
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'TBAR, see text'
_exptl_crystal_colour            'dark violet'
_exptl_crystal_density_diffrn    4.715
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_size_max          3
_exptl_crystal_size_mid          2
_exptl_crystal_size_min          2
_refine_diff_density_max         0.111
_refine_diff_density_min         -0.125
_refine_ls_extinction_expression 'FULLPROF, see text'
_refine_ls_extinction_method     anisotropic
_refine_ls_goodness_of_fit_all   1.49
_refine_ls_goodness_of_fit_obs   1.00
_refine_ls_goodness_of_fit_ref   1.00
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     50
_refine_ls_number_reflns         1070
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0330
_refine_ls_R_factor_obs          0.0330
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/\s^2^(Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0494
_refine_ls_wR_factor_gt          0.0444
_refine_ls_wR_factor_obs         0.0444
_refine_ls_wR_factor_ref         0.0444
_reflns_number_gt                1070
_reflns_number_observed          1070
_reflns_number_total             1424
_reflns_observed_criterion       I>2\s(I)
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bp5014.cif
_cod_data_source_block           2point5K
_cod_original_cell_volume        294.29
_cod_database_code               2104228