Anhydrous barium strontium oxalate
Trifa, Chahrazed; Bouhali, Amira; Boudaren, Chaouki; Bouacida, Sofiane; Bataille, Thierry; Acta Crystallographica Section E 63 (2007) i102–i104; doi:10.1107/S1600536806043510

data_2212923
_publ_section_title
;
 Anhydrous barium strontium oxalate
;
_journal_coeditor_code           HK2129
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i102
_journal_page_last               i104
_journal_paper_doi               10.1107/S1600536806043510
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C2 Ba0.741 O4 Sr0.259'
_chemical_formula_moiety         'C2 Ba0.741 O4 Sr0.259'
_chemical_formula_structural     'C2 Ba0.741 O4 Sr0.259'
_chemical_formula_sum            'C2 Ba0.741 O4 Sr0.259'
_chemical_formula_weight         212.43
_chemical_name_common            'Anhydrous Barium strontium oxalate'
_chemical_name_systematic        'Anhydrous Barium strontium oxalate'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 125.09(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.348(5)
_cell_length_b                   5.489(5)
_cell_length_c                   8.218(5)
_cell_measurement_reflns_used    1137
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.98
_cell_measurement_theta_min      4.42
_cell_volume                     381.9(5)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics
'DIAMOND (Brandenburg & Berndt, 2001) and PLATON (Spek, 2003)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR2002 (Burla <i>et al.</i>,  2003)'
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Enraf--Nonius MACH3'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         X-ray_tube
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0528
_diffrn_reflns_av_sigmaI/netI    0.0461
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            1137
_diffrn_reflns_theta_full        29.98
_diffrn_reflns_theta_max         29.97
_diffrn_reflns_theta_min         4.42
_diffrn_standards_decay_%        1.2
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    11.233
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    3.694
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Cube
_exptl_crystal_F_000             381.0
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.723
_refine_diff_density_min         -0.639
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.308
_refine_ls_matrix_type           full
_refine_ls_number_parameters     35
_refine_ls_number_reflns         559
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.307
_refine_ls_R_factor_all          0.0310
_refine_ls_R_factor_gt           0.0263
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0367P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0748
_refine_ls_wR_factor_ref         0.0766
_reflns_number_gt                509
_reflns_number_total             559
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2129.cif
_cod_data_source_block           I
_cod_original_cell_volume        382.0(5)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2212923