Crystal structure of new quaternary intermetallic compounds R<sub>2</sub>MoSi<sub>2</sub>C (R = Y, Gd).
Vernière, Anne; Diop, Léopold V B; Sarr, Ibrahima; Schweitzer, Thierry; Malaman, Bernard; Acta crystallographica Section B, Structural science, crystal engineering and materials 80 (2024) 504–508; doi:10.1107/S2052520624007017

data_2312624
_publ_section_title
;
 Crystal structure of new quaternary intermetallic compounds
 R<sub>2</sub>MoSi<sub>2</sub>C (R = Y, Gd).
;
_journal_coeditor_code           YH5035SUP1
_journal_issue                   5
_journal_name_full
'Acta crystallographica Section B, Structural science, crystal engineering and materials'
_journal_page_first              504
_journal_page_last               508
_journal_paper_doi               10.1107/S2052520624007017
_journal_volume                  80
_journal_year                    2024
_chemical_formula_moiety         'C Mo Si2 Y2'
_chemical_formula_sum            'C Mo Si2 Y2'
_chemical_formula_weight         341.91
_space_group_crystal_system      tetragonal
_space_group_IT_number           127
_space_group_name_Hall           '-P 4 2ab'
_space_group_name_H-M_alt        'P 4/m b m'
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.9525(18)
_cell_length_b                   6.9525(18)
_cell_length_c                   4.1962(16)
_cell_measurement_reflns_used    2125
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      36
_cell_measurement_theta_min      3
_cell_volume                     202.83(11)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'BRUKER APEX II QUAZAR CCD'
_diffrn_measurement_method       'f\ and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0517
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            2125
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.079
_diffrn_reflns_theta_min         4.145
_diffrn_source                   Imus
_exptl_absorpt_coefficient_mu    31.781
_exptl_absorpt_correction_T_max  0.9
_exptl_absorpt_correction_T_min  0.7
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (BRUKER, 2004)'
_exptl_crystal_colour            grey
_exptl_crystal_density_diffrn    5.599
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       shard
_exptl_crystal_F_000             308
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.015
_exptl_transmission_factor_max   0.81
_exptl_transmission_factor_min   0.4
_refine_diff_density_max         0.995
_refine_diff_density_min         -2.227
_refine_diff_density_rms         0.333
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.194
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     16
_refine_ls_number_reflns         281
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.194
_refine_ls_R_factor_all          0.0323
_refine_ls_R_factor_gt           0.0258
_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^)+(0.0282P)^2^+0.0725P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0570
_refine_ls_wR_factor_ref         0.0589
_reflns_Friedel_coverage         0.000
_reflns_number_gt                251
_reflns_number_total             281
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            yh5035sup1.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 2312624--2312625.cif.
;
_cod_original_cell_volume        202.83(13)
_cod_database_code               2312624
_cod_database_fobs_code          2312624
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.7
_shelx_estimated_absorpt_t_max   0.9
_exptl_absorpt_special_details   none
_shelx_res_checksum              98965
_shelx_hkl_checksum              73607