Formation of two crystal modifications of Fe7C3−x at 5.5 GPa
Gromilov, Sergey; Chepurov, Anatoly; Sonin, Valeri; Zhimulev, Egor; Sukhikh, Aleksandr; Chepurov, Aleksei; Shcheglov, Dmitry; Journal of Applied Crystallography 52 (2019) 1378–; doi:10.1107/S1600576719013347

data_2300661
_publ_section_title
;
 Formation of two crystal modifications of Fe7C3&#x2212;x&#x000D; at
 5.5&#x2005;GPa
;
_journal_coeditor_code           GJ5230
_journal_issue                   6
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              1378
_journal_paper_doi               10.1107/S1600576719013347
_journal_volume                  52
_journal_year                    2019
_chemical_formula_moiety         'C6 Fe14'
_chemical_formula_sum            'C6 Fe14'
_chemical_formula_weight         853.90
_chemical_name_systematic        'Iron carbide'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   4.5251(4)
_cell_length_b                   13.7555(10)
_cell_length_c                   23.9096(16)
_cell_measurement_reflns_used    2015
_cell_measurement_temperature    298
_cell_measurement_theta_max      30.26
_cell_measurement_theta_min      6.83
_cell_volume                     1488.3(2)
_computing_cell_refinement       'Bruker SAINT V8.32B'
_computing_data_collection       'Bruker APEX2 V2013.6-2'
_computing_data_reduction        'Bruker SAINT V8.32B'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2014/5'
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean 25
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 1.0000
_diffrn_measurement_device_type  'Bruker DUO CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0597
_diffrn_reflns_av_unetI/netI     0.0466
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            12211
_diffrn_reflns_theta_full        30.4879
_diffrn_reflns_theta_max         30.49
_diffrn_reflns_theta_min         1.70
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    26.298
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5945
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was
0.0871 before and 0.0484 after correction. The Ratio of minimum to maximum
transmission is 0.7968. The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'metallic light gray'
_exptl_crystal_density_diffrn    7.6217
_exptl_crystal_description       block
_exptl_crystal_F_000             3240.5764
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         4.1936
_refine_diff_density_min         -3.6580
_refine_ls_goodness_of_fit_ref   1.0988
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     208
_refine_ls_number_reflns         2275
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0988
_refine_ls_R_factor_all          0.1256
_refine_ls_R_factor_gt           0.0591
_refine_ls_shift/su_max          0.0006
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1074P)^2^+12.8085P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1778
_refine_ls_wR_factor_ref         0.2259
_reflns_number_gt                1095
_reflns_number_total             2275
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            gj5230sup1.cif
_cod_data_source_block           II
_cod_database_code               2300661