Temperature- and Pressure-Induced Spin Crossover in Co1+xCr2-xSe4 (x = 0.24): A Diffraction Study.
Svitlyk, V.; Chernyshov, D.; Mozharivskyj, Y.; Yuan, F.; Zaharko, O.; Mezouar, M.; Inorganic chemistry 55 (2015) 338–; doi:10.1021/acs.inorgchem.5b02475

data_4344777
_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/[\s^2^(Fo^2^)+(0.0487P)^2^+1.5922P] where P=(Fo^2^+2Fc^2^)/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