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_7229267
_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(Ba4 Cd4 O24 Se8)'
_chemical_formula_sum            'Ba2 Cd2 O12 Se4'
_chemical_formula_weight         1007.32
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_primary     dual
_audit_creation_date             2017-06-12
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_audit_update_record
;
2017-06-15 deposited with the CCDC.
2017-10-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.5983(18)
_cell_length_b                   5.4518(6)
_cell_length_c                   7.1154(8)
_cell_measurement_reflns_used    6630
_cell_measurement_temperature    273
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      3.11
_cell_volume                     643.88(12)
_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      273.0
_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_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_av_unetI/netI     0.0176
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            6013
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.082
_diffrn_reflns_theta_max         25.082
_diffrn_reflns_theta_min         2.454
_exptl_absorpt_coefficient_mu    20.653
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.393
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Bruker;SADABS;2012
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    5.196
_exptl_crystal_description       block
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.201
_refine_diff_density_min         -1.621
_refine_diff_density_rms         0.244
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     55
_refine_ls_number_reflns         636
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.215
_refine_ls_R_factor_all          0.0295
_refine_ls_R_factor_gt           0.0294
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0460P)^2^+4.9380P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0809
_refine_ls_wR_factor_ref         0.0810
_reflns_Friedel_coverage         0.000
_reflns_number_gt                635
_reflns_number_total             636
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ce01461a1.cif
_cod_data_source_block           4
_cod_database_code               7229267
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Rigid bond restraints
 Cd1, O3
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 Se2, Cd1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 Cd1, Se2
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
2. Uiso/Uaniso restraints and constraints
Cd1 \\sim O3: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002
Cd1 \\sim Se2: within 2A with sigma of 0.0001 and sigma for terminal atoms of
0.0002
Uanis(O4) \\sim Ueq, Uanis(O3) \\sim Ueq, Uanis(Cd1) \\sim Ueq, Uanis(Se2)
\\sim Ueq, Uanis(O2) \\sim Ueq: with sigma of 0.003 and sigma for terminal
atoms of 0.006
Uanis(Cd1) \\sim Ueq, Uanis(Se2) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(Cd1) \\sim Ueq: with sigma of 0.0006 and sigma for terminal atoms of
0.0012
;
_olex2_submission_special_instructions 'No special instructions were received'