Crystal and electronic structures of CaAl2Si2-type rare-earth copper zinc phosphides RECuZnP2 (RE=Pr, Nd, Gd‒Tm, Lu)
Blanchard, Peter E.R.; Stoyko, Stanislav S.; Cavell, Ronald G.; Mar, Arthur; Journal of Solid State Chemistry 184 (2011) 97–103; doi:10.1016/j.jssc.2010.11.001

data_1563343
_publ_section_title
;
 Crystal and electronic structures of CaAl2Si2-type rare-earth copper zinc
 phosphides RECuZnP2 (RE=Pr, Nd, Gd--Tm, Lu)
;
_journal_issue                   1
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              97
_journal_page_last               103
_journal_paper_doi               10.1016/j.jssc.2010.11.001
_journal_volume                  184
_journal_year                    2011
_chemical_formula_structural     'Er Cu Zn P2'
_chemical_formula_sum            'Cu Er P2 Zn'
_chemical_formula_weight         358.11
_chemical_name_common            'erbium copper zinc phosphide (1/1/1/2)'
_chemical_name_systematic        'erbium copper zinc phosphide (1/1/1/2)'
_space_group_IT_number           164
_space_group_name_Hall           '-P 3 2"'
_space_group_name_H-M_alt        'P -3 m 1'
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3 2"'
_symmetry_space_group_name_H-M   'P -3 m 1'
_atom_sites_solution_hydrogens   .
_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                120.00
_cell_formula_units_Z            1
_cell_length_a                   3.9469(3)
_cell_length_b                   3.9469(3)
_cell_length_c                   6.4636(4)
_cell_measurement_reflns_used    1732
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      33.03
_cell_measurement_theta_min      3.17
_cell_volume                     87.200(11)
_computing_cell_refinement       'Bruker SAINT 7.68A (Bruker, 2009)'
_computing_data_collection       'Bruker SMART 5.054 (Bruker, 1999)'
_computing_data_reduction        'Bruker SAINT 7.68A'
_computing_molecular_graphics    'ATOMS 5.1 (Dowty, 1999)'
_computing_publication_material  'Bruker SHELXTL 6.12'
_computing_structure_refinement  'Bruker SHELXTL 6.12'
_computing_structure_solution    'Bruker SHELXTL 6.12'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8/SMART APEX II CCD'
_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  0.0230
_diffrn_reflns_av_sigmaI/netI    0.0140
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            1153
_diffrn_reflns_theta_full        32.89
_diffrn_reflns_theta_max         32.89
_diffrn_reflns_theta_min         3.15
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    37.339
_exptl_absorpt_correction_T_max  0.2376
_exptl_absorpt_correction_T_min  0.0825
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Bruker SHELXTL 6.12 (Sheldrick, 2001)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    6.819
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             157
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.266
_refine_diff_density_min         -1.737
_refine_diff_density_rms         0.194
_refine_ls_extinction_coef       0.289(13)
_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   1.186
_refine_ls_hydrogen_treatment    .
_refine_ls_matrix_type           full
_refine_ls_number_parameters     10
_refine_ls_number_reflns         153
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.186
_refine_ls_R_factor_all          0.0118
_refine_ls_R_factor_gt           0.0118
_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^)+(0.0108P)^2^+0.2664P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0289
_refine_ls_wR_factor_ref         0.0289
_reflns_number_gt                153
_reflns_number_total             153
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            JSSC-2011-184-97.cif
_cod_data_source_block           ErCuZnP2
_cod_database_code               1563343