Crystal growth and twinned crystal structure of Sr~2~CaWO~6~
Madariaga, G.; Faik, A.; Breczewski, T.; Igartua, J. M.; Acta Crystallographica Section B 66 (2010) 109–116; doi:10.1107/S0108768110002041

data_2104688
_publ_section_title
;
 Crystal growth and twinned crystal structure of Sr~2~CaWO~6~
;
_journal_coeditor_code           CK5040
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              109
_journal_page_last               116
_journal_paper_doi               10.1107/S0108768110002041
_journal_volume                  66
_journal_year                    2010
_chemical_formula_sum            'Ca O6 Sr2 W'
_chemical_formula_weight         495.2
_chemical_name_systematic        ' ?'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 89.966(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.800(2)
_cell_length_b                   5.813(2)
_cell_length_c                   8.207(5)
_cell_measurement_temperature    293
_cell_volume                     276.7(2)
_computing_publication_material
'Jana2000 (Petricek, Dusek & Palatinus, 2000)'
_computing_structure_refinement
'Jana2000 (Petricek, Dusek & Palatinus, 2000)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Stoe IPDS I'
_diffrn_measurement_method
'150 images at 2^o^ stepwise rotation in phi, 16min./frame'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0962
_diffrn_reflns_av_sigmaI/netI    0.0309
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            1910
_diffrn_reflns_theta_full        25.93
_diffrn_reflns_theta_max         25.93
_diffrn_reflns_theta_min         4.30
_exptl_absorpt_coefficient_mu    40.827
_exptl_absorpt_correction_T_max  0.1782
_exptl_absorpt_correction_T_min  0.0707
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
'(see. N.W. Alcock (1970). Cryst. Computing, p271)'
_exptl_crystal_colour            'light orange'
_exptl_crystal_density_diffrn    5.941
_exptl_crystal_description       'irregular prism'
_exptl_crystal_F_000             436
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.32
_refine_diff_density_min         -2.51
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.04
_refine_ls_matrix_type           full
_refine_ls_number_parameters     25
_refine_ls_number_reflns         566
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0681
_refine_ls_R_factor_gt           0.0420
_refine_ls_shift/su_max          0.0012
_refine_ls_shift/su_mean         0.0003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0081I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.1240
_refine_ls_wR_factor_ref         0.1339
_reflns_number_gt                350
_reflns_number_total             566
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            ck5040.cif
_cod_data_source_block           I
_cod_depositor_comments
;

2019-10-30
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_weight         247.6
_cod_original_formula_units_Z            4
_cod_original_formula_sum        'Ca0.5 O3 Sr1 W0.5'
_cod_database_code               2104688
_cod_database_fobs_code          2104688