#------------------------------------------------------------------------------
#$Date: 2016-03-24 00:12:42 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179527 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/24/4342498.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4342498
loop_
_publ_author_name
'Clarke, Samantha M.'
'Freedman, Danna E.'
_publ_section_title
;
 (BiSe)1.23CrSe2 and (BiSe)1.22(Cr1.2Se2)2: Magnetic Anisotropy in the
 First Structurally Characterized Bi-Se-Cr Ternary Compounds.
;
_journal_issue                   6
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2765
_journal_page_last               2771
_journal_paper_doi               10.1021/ic5029178
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         '0.5(Cr2 Se4)'
_chemical_formula_sum            'Cr Se2'
_chemical_formula_weight         209.92
_chemical_name_systematic        CrSe2
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_primary     direct
_audit_creation_date             2014-10-28
_audit_creation_method
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_cell_angle_alpha                90
_cell_angle_beta                 95.218(15)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.1705(11)
_cell_length_b                   3.6053(7)
_cell_length_c                   11.472(2)
_cell_measurement_reflns_used    405
_cell_measurement_temperature    250.0
_cell_measurement_theta_max      25.26
_cell_measurement_theta_min      5.35
_cell_volume                     254.15(8)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      250.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.556
_diffrn_measured_fraction_theta_max 0.559
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1177
_diffrn_reflns_av_unetI/netI     0.1148
_diffrn_reflns_Laue_measured_fraction_full 0.556
_diffrn_reflns_Laue_measured_fraction_max 0.559
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            955
_diffrn_reflns_point_group_measured_fraction_full 0.556
_diffrn_reflns_point_group_measured_fraction_max 0.559
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.237
_diffrn_reflns_theta_min         6.562
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    16.368
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.3388
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'metallic grayish'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   grayish
_exptl_crystal_density_diffrn    2.743
_exptl_crystal_F_000             184
_exptl_crystal_preparation       'High temperature solid state reaction'
_exptl_crystal_recrystallization_method 'Salt flux'
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         6.508
_refine_diff_density_min         -4.926
_refine_diff_density_rms         0.830
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.447
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     11
_refine_ls_number_reflns         204
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.447
_refine_ls_R_factor_all          0.1880
_refine_ls_R_factor_gt           0.1398
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3631
_refine_ls_wR_factor_ref         0.3917
_reflns_Friedel_coverage         0.000
_reflns_number_gt                133
_reflns_number_total             204
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic5029178_si_002.cif
_cod_data_source_block           c2m
_cod_depositor_comments
'Adding full bibliography for 4342497--4342502.cif.'
_cod_original_cell_volume        254.16(8)
_cod_database_code               4342498
#BEGIN Tags that were not found in dictionaries:
_shelxl_version_number           2013-3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
;
_olex2_exptl_crystal_mounting_method 'Paratone oil on kapton head'
_olex2_submission_special_instructions 'No special instructions were received'
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Se1 Se 0.8142(8) 0.5000 0.8760(5) 0.0171(18) Uani 1 2 d S T P
Cr1 Cr 0.5000 0.5000 1.0000 0.018(3) Uani 1 4 d S T P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
Cr1 Se1 Cr1 90.89(16) . 3
Cr1 Se1 Cr1 90.89(16) . 3_545
Cr1 Se1 Cr1 91.90(18) 3 3_545
Se1 Cr1 Se1 90.88(16) 5_667 7_657
Se1 Cr1 Se1 90.88(16) 5_667 7_667
Se1 Cr1 Se1 180.0 7_667 3_445
Se1 Cr1 Se1 180.0 . 5_667
Se1 Cr1 Se1 90.88(16) . 3_445
Se1 Cr1 Se1 89.12(16) 5_667 3_455
Se1 Cr1 Se1 88.10(18) 7_667 3_455
Se1 Cr1 Se1 88.10(18) 3_445 7_657
Se1 Cr1 Se1 180.0 3_455 7_657
Se1 Cr1 Se1 91.90(18) 7_667 7_657
Se1 Cr1 Se1 89.12(16) 5_667 3_445
Se1 Cr1 Se1 91.90(18) 3_445 3_455
Se1 Cr1 Se1 89.12(16) . 7_657
Se1 Cr1 Se1 90.88(16) . 3_455
Se1 Cr1 Se1 89.12(16) . 7_667
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Se1 Cr1 2.507(5) .
Se1 Cr1 2.508(4) 3
Se1 Cr1 2.508(4) 3_545
Cr1 Se1 2.508(4) 7_657
Cr1 Se1 2.508(4) 3_445
Cr1 Se1 2.508(4) 7_667
Cr1 Se1 2.507(5) 5_667
Cr1 Se1 2.508(4) 3_455
