Kinetics and Evolution of Magnetism in Soft-Chemical Synthesis of CrSe2 from KCrSe2
Song, Xiaoyu; Schneider, Sarah N.; Cheng, Guangming; Khoury, Jason F.; Jovanovic, Milena; Yao, Nan; Schoop, Leslie M.; Chemistry of Materials 33 (2021) 8070–8078; doi:10.1021/acs.chemmater.1c02620

data_4004049
_publ_section_title
;
 Kinetics and Evolution of Magnetism in Soft-Chemical Synthesis of CrSe2
 from KCrSe2
;
_journal_issue                   20
_journal_name_full               'Chemistry of Materials'
_journal_page_first              8070
_journal_page_last               8078
_journal_paper_doi               10.1021/acs.chemmater.1c02620
_journal_volume                  33
_journal_year                    2021
_chemical_formula_moiety         '0.5(Cr2 K2 Se4)'
_chemical_formula_sum            'Cr K Se2'
_chemical_formula_weight         249.22
_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'
_atom_sites_solution_primary     dual
_audit_creation_date             2021-05-10
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 106.5480(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.5845(2)
_cell_length_b                   3.80120(10)
_cell_length_c                   7.7116(2)
_cell_measurement_reflns_used    3947
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      30.16
_cell_measurement_theta_min      2.76
_cell_volume                     185.019(9)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_av_unetI/netI     0.0139
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5422
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.262
_diffrn_reflns_theta_min         2.755
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    23.625
_exptl_absorpt_correction_T_max  0.187
_exptl_absorpt_correction_T_min  0.138
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'metallic black'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    4.473
_exptl_crystal_description       plate
_exptl_crystal_F_000             222
_exptl_crystal_size_max          0.139
_exptl_crystal_size_mid          0.115
_exptl_crystal_size_min          0.107
_refine_diff_density_max         0.789
_refine_diff_density_min         -1.002
_refine_diff_density_rms         0.175
_refine_ls_extinction_coef       0.0064(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.417
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     16
_refine_ls_number_reflns         323
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.417
_refine_ls_R_factor_all          0.0189
_refine_ls_R_factor_gt           0.0179
_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/[\s^2^(Fo^2^)+(0.0148P)^2^+0.7047P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0428
_refine_ls_wR_factor_ref         0.0432
_reflns_Friedel_coverage         0.000
_reflns_number_gt                314
_reflns_number_total             323
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm1c02620_si_001.cif
_cod_data_source_block           kcrse2
_cod_database_code               4004049
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.187
_shelx_estimated_absorpt_t_min   0.138
_olex2_refinement_description
;
;
_shelx_res_checksum              9937
_shelx_hkl_checksum              9342
_olex2_submission_special_instructions 'No special instructions were received'