Synthesis, crystal structure and properties of a new strontium cadmium diborate
Jian Cao; Junyu Gao; Shilie Pan; Hongwei Yu; Wenwu Zhao; Zhihua Yang; Inorganica Chimica Acta 392 (2012) 459–464; doi:10.1016/j.ica.2012.03.012

data_1512657
_publ_section_title
;
 Synthesis, crystal structure and properties of a new strontium cadmium
 diborate
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              459
_journal_page_last               464
_journal_paper_doi               10.1016/j.ica.2012.03.012
_journal_volume                  392
_journal_year                    2012
_chemical_formula_sum            'B2 Cd O5 Sr'
_chemical_formula_weight         301.64
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.010(4)
_cell_length_b                   5.795(2)
_cell_length_c                   12.677(4)
_cell_measurement_reflns_used    2075
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      3.21
_cell_volume                     882.3(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0217
_diffrn_reflns_av_sigmaI/netI    0.0192
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4060
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         3.21
_exptl_absorpt_coefficient_mu    16.824
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6405
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'face indexed'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    4.541
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.235
_exptl_crystal_size_mid          0.165
_exptl_crystal_size_min          0.107
_refine_diff_density_max         1.467
_refine_diff_density_min         -0.869
_refine_diff_density_rms         0.225
_refine_ls_extinction_coef       0.0042(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   1.102
_refine_ls_matrix_type           full
_refine_ls_number_parameters     83
_refine_ls_number_reflns         1008
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0300
_refine_ls_R_factor_gt           0.0256
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0438P)^2^+3.7853P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0727
_refine_ls_wR_factor_ref         0.0758
_reflns_number_gt                907
_reflns_number_total             1008
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2012-392-459-464.cif
_cod_data_source_block           1
_cod_original_cell_volume        882.4(5)
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               1512657