Crystal and electronic structures, and photoluminescence and photocatalytic properties of α-EuZrS3
Guo, Sheng-Ping; Chi, Yang; Zou, Jian-Ping; Xue, Huai-Guo; New J. Chem. 40 (2016) 10219–; doi:10.1039/C6NJ02106A

data_7055831
_publ_section_title
;
 Crystal and electronic structures, and photoluminescence and
 photocatalytic properties of \a-EuZrS3
;
_journal_issue                   12
_journal_name_full               'New J. Chem.'
_journal_page_first              10219
_journal_paper_doi               10.1039/C6NJ02106A
_journal_volume                  40
_journal_year                    2016
_chemical_formula_moiety         EuZrS3
_chemical_formula_sum            'Eu S3 Zr'
_chemical_formula_weight         339.36
_chemical_name_common            EuZrS3
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                   8.465(3)
_cell_length_b                   3.8075(10)
_cell_length_c                   13.823(4)
_cell_measurement_reflns_used    1328
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.43
_cell_measurement_theta_min      2.82
_cell_volume                     445.5(2)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  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 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_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  0.0253
_diffrn_reflns_av_sigmaI/netI    0.0241
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            1869
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.82
_exptl_absorpt_coefficient_mu    17.477
_exptl_absorpt_correction_T_max  0.3353
_exptl_absorpt_correction_T_min  0.2739
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'sadabs; Bruker, 2000'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    5.059
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             604
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.568
_refine_diff_density_min         -0.695
_refine_diff_density_rms         0.159
_refine_ls_extinction_coef       0.0110(4)
_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   1.022
_refine_ls_matrix_type           full
_refine_ls_number_parameters     32
_refine_ls_number_reflns         476
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0184
_refine_ls_R_factor_gt           0.0147
_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^)+(0.0105P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0270
_refine_ls_wR_factor_ref         0.0280
_reflns_number_gt                434
_reflns_number_total             476
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6nj02106a1.cif
_cod_data_source_block           z
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7055831.cif.
;
_cod_original_sg_symbol_H-M      Pnma
_cod_database_code               7055831