#------------------------------------------------------------------------------
#$Date: 2016-02-04 03:06:19 +0200 (Thu, 04 Feb 2016) $
#$Revision: 175632 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/47/4344777.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_4344777
loop_
_publ_author_name
'Svitlyk, V.'
'Chernyshov, D.'
'Mozharivskyj, Y.'
'Yuan, F.'
'Zaharko, O.'
'Mezouar, M.'
_publ_section_title
;
 Temperature- and Pressure-Induced Spin Crossover in Co1+xCr2-xSe4 (x =
 0.24): A Diffraction Study.
;
_journal_issue                   1
_journal_name_full               'Inorganic chemistry'
_journal_page_first              338
_journal_paper_doi               10.1021/acs.inorgchem.5b02475
_journal_volume                  55
_journal_year                    2015
_chemical_formula_sum            'Co Cr2 Se4'
_chemical_formula_weight         478.77
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 117.838(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.1019(5)
_cell_length_b                   3.62780(10)
_cell_length_c                   6.2980(3)
_cell_measurement_reflns_used    637
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      34.68
_cell_measurement_theta_min      3.46
_cell_volume                     264.71(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.947
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  KUMA-6
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_wavelength     0.69830
_diffrn_reflns_av_R_equivalents  0.0122
_diffrn_reflns_av_sigmaI/netI    0.0130
_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       10
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            1686
_diffrn_reflns_theta_full        34.68
_diffrn_reflns_theta_max         34.68
_diffrn_reflns_theta_min         3.46
_exptl_absorpt_coefficient_mu    34.461
_exptl_crystal_density_diffrn    6.007
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhomboid
_exptl_crystal_F_000             422
_refine_diff_density_max         1.642
_refine_diff_density_min         -1.517
_refine_diff_density_rms         0.354
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.179
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     25
_refine_ls_number_reflns         637
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.179
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0322
_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/[σ²(Fo²)+(0.0487P)²+1.5922P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0860
_refine_ls_wR_factor_ref         0.0869
_reflns_number_gt                588
_reflns_number_total             637
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b02475_si_001.cif
_cod_data_source_block           330_rint
_cod_original_cell_volume        264.707(18)
_cod_original_sg_symbol_H-M      C2/m
_cod_database_code               4344777
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Co1 Co 0.0000 0.0000 0.0000 0.0174(2) Uani 0.967(3) 4 d SP
Co12 Co 0.0000 0.5000 0.5000 0.0174(2) Uani 0.033(3) 4 d SP
Cr1 Cr 0.25708(6) 0.0000 0.27841(15) 0.0149(2) Uani 0.88(3) 2 d SP
Co21 Co 0.25708(6) 0.0000 0.27841(15) 0.0149(2) Uani 0.12(3) 2 d SP
Se1 Se 0.36724(4) 0.0000 0.02873(9) 0.01312(15) Uani 1 2 d S
Se2 Se 0.11827(4) 0.0000 0.45147(8) 0.01352(15) Uani 1 2 d S
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'
Co Co 0.3494 0.9721 '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
Se2 Co1 Se2 180.00(2) . 5
Se2 Co1 Se1 89.982(13) . 7
Se2 Co1 Se1 90.018(13) 5 7
Se2 Co1 Se1 90.018(13) . 3_445
Se2 Co1 Se1 89.982(13) 5 3_445
Se1 Co1 Se1 180.000(17) 7 3_445
Se2 Co1 Se1 89.982(13) . 7_545
Se2 Co1 Se1 90.018(13) 5 7_545
Se1 Co1 Se1 89.466(14) 7 7_545
Se1 Co1 Se1 90.534(14) 3_445 7_545
Se2 Co1 Se1 90.018(13) . 3_455
Se2 Co1 Se1 89.982(13) 5 3_455
Se1 Co1 Se1 90.534(14) 7 3_455
Se1 Co1 Se1 89.466(14) 3_445 3_455
Se1 Co1 Se1 180.000(19) 7_545 3_455
Se2 Co1 Co21 126.347(19) . 5
Se2 Co1 Co21 53.653(19) 5 5
Se1 Co1 Co21 124.916(12) 7 5
Se1 Co1 Co21 55.084(12) 3_445 5
Se1 Co1 Co21 124.916(12) 7_545 5
Se1 Co1 Co21 55.084(12) 3_455 5
Se2 Co1 Cr1 126.347(19) . 5
Se2 Co1 Cr1 53.653(19) 5 5
Se1 Co1 Cr1 124.916(12) 7 5
Se1 Co1 Cr1 55.084(12) 3_445 5
Se1 Co1 Cr1 124.916(12) 7_545 5
Se1 Co1 Cr1 55.084(12) 3_455 5
Co21 Co1 Cr1 0.00(5) 5 5
Se2 Co1 Cr1 53.653(19) . .
Se2 Co1 Cr1 126.347(19) 5 .
Se1 Co1 Cr1 55.084(12) 7 .
Se1 Co1 Cr1 124.916(12) 3_445 .
Se1 Co1 Cr1 55.084(12) 7_545 .
Se1 Co1 Cr1 124.916(12) 3_455 .
Co21 Co1 Cr1 180.000(17) 5 .
Cr1 Co1 Cr1 180.000(17) 5 .
Se2 Co12 Se2 180.000(18) 1_565 5_556
Se2 Co12 Se2 93.254(15) 1_565 .
Se2 Co12 Se2 86.746(15) 5_556 .
Se2 Co12 Se2 86.746(15) 1_565 5_566
Se2 Co12 Se2 93.254(15) 5_556 5_566
Se2 Co12 Se2 180.00(2) . 5_566
Se2 Co12 Se1 90.966(13) 1_565 7_556
Se2 Co12 Se1 89.034(13) 5_556 7_556
Se2 Co12 Se1 90.966(13) . 7_556
Se2 Co12 Se1 89.034(13) 5_566 7_556
Se2 Co12 Se1 89.034(13) 1_565 3_455
Se2 Co12 Se1 90.966(13) 5_556 3_455
Se2 Co12 Se1 89.034(13) . 3_455
Se2 Co12 Se1 90.966(13) 5_566 3_455
Se1 Co12 Se1 180.0 7_556 3_455
Se2 Co12 Co21 124.200(12) 1_565 3_455
Se2 Co12 Co21 55.800(12) 5_556 3_455
Se2 Co12 Co21 124.200(12) . 3_455
Se2 Co12 Co21 55.800(12) 5_566 3_455
Se1 Co12 Co21 123.661(19) 7_556 3_455
Se1 Co12 Co21 56.339(19) 3_455 3_455
Se2 Co12 Co21 55.800(12) 1_565 7_556
Se2 Co12 Co21 124.200(12) 5_556 7_556
Se2 Co12 Co21 55.800(12) . 7_556
Se2 Co12 Co21 124.200(12) 5_566 7_556
Se1 Co12 Co21 56.339(19) 7_556 7_556
Se1 Co12 Co21 123.661(19) 3_455 7_556
Co21 Co12 Co21 180.000(15) 3_455 7_556
Se2 Co12 Cr1 55.800(12) 1_565 7_556
Se2 Co12 Cr1 124.200(12) 5_556 7_556
Se2 Co12 Cr1 55.800(12) . 7_556
Se2 Co12 Cr1 124.200(12) 5_566 7_556
Se1 Co12 Cr1 56.339(19) 7_556 7_556
Se1 Co12 Cr1 123.661(19) 3_455 7_556
Co21 Co12 Cr1 180.000(15) 3_455 7_556
Co21 Co12 Cr1 0.00(5) 7_556 7_556
Se2 Co12 Cr1 124.200(12) 1_565 3_455
Se2 Co12 Cr1 55.800(12) 5_556 3_455
Se2 Co12 Cr1 124.200(12) . 3_455
Se2 Co12 Cr1 55.800(12) 5_566 3_455
Se1 Co12 Cr1 123.661(19) 7_556 3_455
Se1 Co12 Cr1 56.339(19) 3_455 3_455
Co21 Co12 Cr1 0.00(3) 3_455 3_455
Co21 Co12 Cr1 180.000(15) 7_556 3_455
Cr1 Co12 Cr1 180.000(15) 7_556 3_455
Se2 Cr1 Se2 92.97(3) 7_556 7_546
Se2 Cr1 Se2 94.57(3) 7_556 .
Se2 Cr1 Se2 94.57(3) 7_546 .
Se2 Cr1 Se1 92.35(2) 7_556 .
Se2 Cr1 Se1 92.35(2) 7_546 .
Se2 Cr1 Se1 169.93(4) . .
Se2 Cr1 Se1 175.16(3) 7_556 7_545
Se2 Cr1 Se1 89.044(12) 7_546 7_545
Se2 Cr1 Se1 89.65(2) . 7_545
Se1 Cr1 Se1 83.17(3) . 7_545
Se2 Cr1 Se1 89.044(12) 7_556 7
Se2 Cr1 Se1 175.16(3) 7_546 7
Se2 Cr1 Se1 89.65(2) . 7
Se1 Cr1 Se1 83.17(3) . 7
Se1 Cr1 Se1 88.62(3) 7_545 7
Se2 Cr1 Co12 55.600(17) 7_556 3_545
Se2 Cr1 Co12 55.600(17) 7_546 3_545
Se2 Cr1 Co12 131.52(4) . 3_545
Se1 Cr1 Co12 58.553(19) . 3_545
Se1 Cr1 Co12 122.67(2) 7_545 3_545
Se1 Cr1 Co12 122.67(2) 7 3_545
Se2 Cr1 Co1 126.798(18) 7_556 .
Se2 Cr1 Co1 126.798(18) 7_546 .
Se2 Cr1 Co1 53.798(18) . .
Se1 Cr1 Co1 116.13(3) . .
Se1 Cr1 Co1 54.476(16) 7_545 .
Se1 Cr1 Co1 54.476(16) 7 .
Co12 Cr1 Co1 174.69(3) 3_545 .
Co1 Se1 Co1 89.466(14) 3 3_545
Co1 Se1 Cr1 129.040(14) 3 .
Co1 Se1 Cr1 129.040(14) 3_545 .
Co1 Se1 Co21 130.43(2) 3 7_545
Co1 Se1 Co21 70.440(15) 3_545 7_545
Cr1 Se1 Co21 96.84(3) . 7_545
Co1 Se1 Cr1 130.43(2) 3 7_545
Co1 Se1 Cr1 70.440(15) 3_545 7_545
Cr1 Se1 Cr1 96.84(3) . 7_545
Co21 Se1 Cr1 0.00(4) 7_545 7_545
Co1 Se1 Co21 70.440(15) 3 7
Co1 Se1 Co21 130.43(2) 3_545 7
Cr1 Se1 Co21 96.84(3) . 7
Co21 Se1 Co21 88.62(3) 7_545 7
Cr1 Se1 Co21 88.62(3) 7_545 7
Co1 Se1 Cr1 70.440(15) 3 7
Co1 Se1 Cr1 130.43(2) 3_545 7
Cr1 Se1 Cr1 96.84(3) . 7
Co21 Se1 Cr1 88.62(3) 7_545 7
Cr1 Se1 Cr1 88.62(3) 7_545 7
Co21 Se1 Cr1 0.00(4) 7 7
Co1 Se1 Co12 88.115(14) 3 3_545
Co1 Se1 Co12 88.115(14) 3_545 3_545
Cr1 Se1 Co12 65.11(2) . 3_545
Co21 Se1 Co12 133.641(16) 7_545 3_545
Cr1 Se1 Co12 133.641(16) 7_545 3_545
Co21 Se1 Co12 133.641(16) 7 3_545
Cr1 Se1 Co12 133.641(16) 7 3_545
Co12 Se2 Co12 93.254(15) 1_545 .
Co12 Se2 Co21 133.58(2) 1_545 7_556
Co12 Se2 Co21 68.600(15) . 7_556
Co12 Se2 Cr1 133.58(2) 1_545 7_556
Co12 Se2 Cr1 68.600(15) . 7_556
Co21 Se2 Cr1 0.00(4) 7_556 7_556
Co12 Se2 Co21 68.600(15) 1_545 7_546
Co12 Se2 Co21 133.58(2) . 7_546
Co21 Se2 Co21 92.97(3) 7_556 7_546
Cr1 Se2 Co21 92.97(3) 7_556 7_546
Co12 Se2 Cr1 68.600(15) 1_545 7_546
Co12 Se2 Cr1 133.58(2) . 7_546
Co21 Se2 Cr1 92.97(3) 7_556 7_546
Cr1 Se2 Cr1 92.97(3) 7_556 7_546
Co21 Se2 Cr1 0.0 7_546 7_546
Co12 Se2 Cr1 131.913(10) 1_545 .
Co12 Se2 Cr1 131.913(10) . .
Co21 Se2 Cr1 85.43(3) 7_556 .
Cr1 Se2 Cr1 85.43(3) 7_556 .
Co21 Se2 Cr1 85.43(3) 7_546 .
Cr1 Se2 Cr1 85.43(3) 7_546 .
Co12 Se2 Co1 92.769(14) 1_545 .
Co12 Se2 Co1 92.769(14) . .
Co21 Se2 Co1 128.942(18) 7_556 .
Cr1 Se2 Co1 128.942(18) 7_556 .
Co21 Se2 Co1 128.942(18) 7_546 .
Cr1 Se2 Co1 128.942(18) 7_546 .
Cr1 Se2 Co1 72.55(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 Se2 2.5241(5) .
Co1 Se2 2.5241(5) 5
Co1 Se1 2.5773(3) 7
Co1 Se1 2.5773(3) 3_445
Co1 Se1 2.5773(3) 7_545
Co1 Se1 2.5773(3) 3_455
Co1 Co21 2.9839(8) 5
Co1 Cr1 2.9839(8) 5
Co1 Cr1 2.9839(8) .
Co12 Se2 2.4954(3) 1_565
Co12 Se2 2.4954(3) 5_556
Co12 Se2 2.4954(3) .
Co12 Se2 2.4954(3) 5_566
Co12 Se1 2.6482(5) 7_556
Co12 Se1 2.6482(5) 3_455
Co12 Co21 2.8158(7) 3_455
Co12 Co21 2.8158(7) 7_556
Co12 Cr1 2.8158(7) 7_556
Co12 Cr1 2.8158(7) 3_455
Cr1 Se2 2.5013(6) 7_556
Cr1 Se2 2.5013(6) 7_546
Cr1 Se2 2.5194(8) .
Cr1 Se1 2.5837(8) .
Cr1 Se1 2.5967(7) 7_545
Cr1 Se1 2.5967(7) 7
Cr1 Co12 2.8158(7) 3_545
Se1 Co1 2.5773(3) 3
Se1 Co1 2.5773(3) 3_545
Se1 Co21 2.5967(7) 7_545
Se1 Cr1 2.5967(7) 7_545
Se1 Co21 2.5967(7) 7
Se1 Cr1 2.5967(7) 7
Se1 Co12 2.6482(5) 3_545
Se2 Co12 2.4954(3) 1_545
Se2 Co21 2.5013(6) 7_556
Se2 Cr1 2.5013(6) 7_556
Se2 Co21 2.5013(6) 7_546
Se2 Cr1 2.5013(6) 7_546
