New Layered Materials: Syntheses, Structures, and Optical and Magnetic Properties of CsGdZnSe3, CsZrCuSe3, CsUCuSe3, and BaGdCuSe3
Fu Qiang Huang; Kwasi Mitchell; James A. Ibers; Inorganic Chemistry 40 (2001) 5123–5126; doi:10.1021/ic0104353

data_4320316
_publ_section_title
;
 New Layered Materials: Syntheses, Structures, and Optical and Magnetic
 Properties of CsGdZnSe3, CsZrCuSe3, CsUCuSe3, and BaGdCuSe3
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5123
_journal_page_last               5126
_journal_paper_doi               10.1021/ic0104353
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'Ba Cu Gd Se3'
_chemical_formula_weight         595.01
_chemical_name_systematic
;
   ?
;
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.1839(6)
_cell_length_b                   13.8935(19)
_cell_length_c                   10.6692(15)
_cell_measurement_temperature    153(2)
_cell_volume                     620.19(15)
_computing_cell_refinement       'SMART version 5.054 (Bruker, 2000)'
_computing_data_collection       'SMART version 5.054 (Bruker, 2000)'
_computing_data_reduction        'SAINT-Plus version 6.02A (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.929
_diffrn_measured_fraction_theta_max 0.929
_diffrn_measurement_device_type  'Bruker Smart 1000 CCD'
_diffrn_measurement_method       \w
_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  0.0273
_diffrn_reflns_av_sigmaI/netI    0.0354
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            1012
_diffrn_reflns_theta_full        28.34
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         2.93
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    37.705
_exptl_absorpt_correction_T_max  0.293
_exptl_absorpt_correction_T_min  0.167
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'face indexed'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    6.372
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1004
_exptl_crystal_size_max          0.122
_exptl_crystal_size_mid          0.042
_exptl_crystal_size_min          0.036
_refine_diff_density_max         1.245
_refine_diff_density_min         -1.757
_refine_diff_density_rms         0.356
_refine_ls_extinction_coef       0.00157(16)
_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   0.881
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     24
_refine_ls_number_reflns         430
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.881
_refine_ls_R_factor_all          0.0241
_refine_ls_R_factor_gt           0.0218
_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
   [1.00000+0.00000exp(0.00(sin\q/\l)^2^)]/
     [\s^2^(Fo^2^)+0.0000+0.0000*P+(0.0400P)^2^+0.0000sin\q/\l]
   where P = 1.00000Fo^2^ + 0.00000Fc^2^
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0518
_refine_ls_wR_factor_ref         0.0526
_reflns_number_gt                396
_reflns_number_total             430
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0104353_1.cif
_cod_data_source_block           bagdcu
_cod_database_code               4320316