New ternary phosphides and arsenides. Syntheses, crystal structures, physical properties of Eu2ZnP2, Eu2Zn2P3 and Eu2Cd2As3
Wang, Jian; Xia, Sheng-Qing; Tao, Xu-Tang; Schäfer, Marion C.; Bobev, Svilen; Journal of Solid State Chemistry 205 (2013) 116–121; doi:10.1016/j.jssc.2013.06.029

data_1562571
_publ_section_title
;
 New ternary phosphides and arsenides. Syntheses, crystal structures,
 physical properties of Eu2ZnP2, Eu2Zn2P3 and Eu2Cd2As3
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              116
_journal_page_last               121
_journal_paper_doi               10.1016/j.jssc.2013.06.029
_journal_volume                  205
_journal_year                    2013
_chemical_formula_sum            'As3 Cd2 Eu2'
_chemical_formula_weight         753.48
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 126.515(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.402(13)
_cell_length_b                   4.445(4)
_cell_length_c                   12.311(10)
_cell_measurement_reflns_used    839
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      26.34
_cell_measurement_theta_min      2.06
_cell_volume                     721.4(10)
_computing_cell_refinement       'APEX2 Software Suite (Bruker,2005)'
_computing_data_collection       'APEX2 Software Suite (Bruker,2005)'
_computing_data_reduction        'APEX2 Software Suite (Bruker,2005)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type
'Bruker APEX2 CCD area-detector diffractometer'
_diffrn_measurement_method       '\w 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  0.0354
_diffrn_reflns_av_sigmaI/netI    0.0268
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4016
_diffrn_reflns_theta_full        26.34
_diffrn_reflns_theta_max         26.34
_diffrn_reflns_theta_min         2.06
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    36.499
_exptl_absorpt_correction_T_max  0.4073
_exptl_absorpt_correction_T_min  0.2626
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'APEX2 Software Suite (Bruker,2005)'
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    6.938
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1284
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.053
_refine_diff_density_min         -1.050
_refine_diff_density_rms         0.241
_refine_ls_extinction_coef       0.00092(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   1.019
_refine_ls_matrix_type           full
_refine_ls_number_parameters     44
_refine_ls_number_reflns         839
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0240
_refine_ls_R_factor_gt           0.0188
_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^)+(0.0150P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0363
_refine_ls_wR_factor_ref         0.0380
_reflns_number_gt                727
_reflns_number_total             839
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2013-205-116.cif
_cod_data_source_block           x1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_cell_volume        721.3(10)
_cod_original_sg_symbol_H-M      C2/m
_cod_database_code               1562571