HTD2: a single-crystal X-ray diffractometer for combined high-pressure/low-temperature experiments at laboratory scale
Fischer, Andreas; Langmann, Jan; Vöst, Marcel; Eickerling, Georg; Scherer, Wolfgang; Journal of Applied Crystallography 55 (2022) –; doi:10.1107/S160057672200766X

data_2300693
_publ_section_title
;
 HTD2: a single-crystal X-ray diffractometer for combined
 high-pressure/low-temperature experiments at laboratory scale
;
_journal_coeditor_code           IU5026
_journal_issue                   5
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S160057672200766X
_journal_volume                  55
_journal_year                    2022
_chemical_compound_source        'synthesized by authors, see text'
_chemical_formula_moiety         'C4 Co Sc3'
_chemical_formula_sum            'C4 Co Sc3'
_chemical_formula_weight         241.85
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_primary     dual
_cell_angle_alpha                90
_cell_angle_beta                 104.508(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.5300(4)
_cell_length_b                   11.9606(15)
_cell_length_c                   5.5350(6)
_cell_measurement_reflns_used    413
_cell_measurement_temperature    2.0(3)
_cell_measurement_theta_max      30.88646
_cell_measurement_theta_min      4.91525
_cell_volume                     354.42(6)
_computing_cell_refinement       'PEAKREF (Duisenberg, 2003)'
_computing_data_collection       'EVAL-14 (Duisenberg, 2003'
_computing_data_reduction        'SADABS-2016/2 (Krause, 2015)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2020)'
_computing_publication_material  'JANA2006 (Petricek, 2014)'
_computing_structure_refinement  'JANA2006 (Petricek, 2014)'
_computing_structure_solution    'SUPERFLIP (Palatinus, 2007)'
_diffrn_ambient_temperature      2.0(3)
_diffrn_detector                 'DECTRIS Pilatus CdTe 300K pixel detector'
_diffrn_detector_area_resol_mean 5.8
_diffrn_measured_fraction_theta_full 0.37
_diffrn_measured_fraction_theta_max 0.16
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'HUBER four-circle Eulerian cradle'
_diffrn_measurement_method       '\f scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_source         'INCOATEC I\mS microfocus x-ray source'
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56089
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            679
_diffrn_reflns_reduction_process
;
Merged with JANA2006 
(Petricek, 2014)
;
_diffrn_reflns_theta_full        15.11
_diffrn_reflns_theta_max         30.94
_diffrn_reflns_theta_min         3.29
_diffrn_source                   'microfocus sealed x-ray tube'
_exptl_absorpt_coefficient_mu    5.041
_exptl_absorpt_correction_T_max  0.6480
_exptl_absorpt_correction_T_min  0.3903
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 (Krause, 2015)'
_exptl_crystal_colour            'metallic dark grey'
_exptl_crystal_density_diffrn    4.5324
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.147
_exptl_crystal_size_mid          0.098
_exptl_crystal_size_min          0.073
_refine_diff_density_max         0.92
_refine_diff_density_min         -0.90
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    2.26
_refine_ls_goodness_of_fit_ref   2.26
_refine_ls_number_constraints    1
_refine_ls_number_parameters     18
_refine_ls_number_reflns         165
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0583
_refine_ls_shift/su_max          0.0007
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0004I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.1427
_refine_ls_wR_factor_ref         0.1427
_reflns_number_gt                165
_reflns_number_total             189
_reflns_threshold_expression     I>1.5\s(I)
_cod_data_source_file            iu5026sup1.cif
_cod_data_source_block           Sc3CoC4_2K_3.3GPa
_cod_database_code               2300693
_cod_database_fobs_code 2300693