NaCeP2Se6, Cu0.4Ce1.2P2Se6, Ce4(P2Se6)3, and the Incommensurately Modulated AgCeP2Se6: New Selenophosphates Featuring the Ethane-Like [P2Se6]4- Anion
Jennifer A. Aitken; Michel Evain; Lykourgos Iordanidis; Mercouri G. Kanatzidis; Inorganic Chemistry 41 (2002) 180–191; doi:10.1021/ic010618p

data_4317423
_publ_section_title
;
 NaCeP2Se6, Cu0.4Ce1.2P2Se6, Ce4(P2Se6)3, and the Incommensurately
 Modulated AgCeP2Se6: New Selenophosphates Featuring the Ethane-Like
 [P2Se6]4- Anion
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              180
_journal_page_last               191
_journal_paper_doi               10.1021/ic010618p
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'Ce1.33 P2 Se6'
_chemical_formula_weight         722.06
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 124.0960(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            6
_cell_length_a                   6.8057(5)
_cell_length_b                   22.9685(15)
_cell_length_c                   11.7226(8)
_cell_measurement_reflns_used    3195
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.01
_cell_measurement_theta_min      1.77
_cell_volume                     1517.44(18)
_computing_cell_refinement       SAINT
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_publication_material  'ORTEP and Crystal-maker'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       'omega scan'
_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  0.0712
_diffrn_reflns_av_sigmaI/netI    0.0917
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8751
_diffrn_reflns_theta_full        27.01
_diffrn_reflns_theta_max         27.01
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    27.774
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.335814
_exptl_absorpt_correction_type   'empirical SADABS'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    4.741
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1867
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.316
_refine_diff_density_min         -2.138
_refine_diff_density_rms         0.430
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.912
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     139
_refine_ls_number_reflns         3285
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.912
_refine_ls_R_factor_all          0.0955
_refine_ls_R_factor_gt           0.0555
_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^)+(0.0609P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1350
_refine_ls_wR_factor_ref         0.1474
_reflns_number_gt                1822
_reflns_number_total             3285
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic010618p_3.cif
_cod_data_source_block           Ce1.33P2Se6
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '_atom_site_symetry_multiplicity' was replaced with
'_atom_site_symmetry_multiplicity' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_database_code               4317423