Alkali Earth MOx (x=6, 7, 9, 12) Polyhedra Tuned Cadmium Selenites with Different Dimensions and Diverse SeO32-Coordinations
Jia, Ying-Jie; Chen, Yi-Gang; Yao, Xiao-Ni; Zhang, Xian-Ming; CrystEngComm  (2017) –; doi:10.1039/C7CE01461A

data_7229265
_publ_section_title
;
 Alkali Earth MOx (x=6, 7, 9, 12) Polyhedra Tuned Cadmium Selenites with
 Different Dimensions and Diverse SeO32-Coordinations
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE01461A
_journal_year                    2017
_chemical_formula_moiety         '0.5(Cd4 O24 Se8 Sr4)'
_chemical_formula_sum            'Cd2 O12 Se4 Sr2'
_chemical_formula_weight         907.88
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_primary     direct
_audit_creation_date             2017-03-08
_audit_creation_method
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_audit_update_record
;
2017-06-15 deposited with the CCDC.
2017-10-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.781(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.4970(4)
_cell_length_b                   15.1154(13)
_cell_length_c                   9.5745(8)
_cell_measurement_reflns_used    6535
_cell_measurement_temperature    273
_cell_measurement_theta_max      28.297
_cell_measurement_theta_min      2.520
_cell_volume                     650.05(10)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      273
_diffrn_measured_fraction_theta_full 0.939
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0544
_diffrn_reflns_av_unetI/netI     0.0396
_diffrn_reflns_Laue_measured_fraction_full 0.939
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5366
_diffrn_reflns_point_group_measured_fraction_full 0.939
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_min         2.520
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    22.641
_exptl_absorpt_correction_T_max  0.0298
_exptl_absorpt_correction_T_min  0.0019
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1810 before and 0.0858 after correction. The Ratio of minimum to maximum transmission is 0.0638. The \l/2 correction factor is 0.00150.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    4.638
_exptl_crystal_description       block
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.622
_refine_diff_density_min         -1.825
_refine_diff_density_rms         0.376
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.176
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         1208
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.176
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0428
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0600P)^2^+9.2260P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1161
_refine_ls_wR_factor_ref         0.1166
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1189
_reflns_number_total             1208
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ce01461a1.cif
_cod_data_source_block           3
_cod_database_code               7229265
_shelxl_version_number           2013-2
_olex2_refinement_description
;
;
_olex2_submission_special_instructions 'No special instructions were received'