From Nano-Balls to Nano-Bowls
Brake, Helena; Presypkina, Eugenia V.; Heindl, Claudia; Virovets, Alexander Viktorovich; Kremer, Werner; Scheer, Manfred; Chemical Science  (2019) –; doi:10.1039/C8SC05471A

data_1550514
_publ_section_title
;
 From Nano-Balls to Nano-Bowls
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/C8SC05471A
_journal_year                    2019
_chemical_formula_moiety         'C10 H10 As5 Cr2'
_chemical_formula_structural     'Cp Cr As5 Cr Cp'
_chemical_formula_sum            'C10 H10 As5 Cr2'
_chemical_formula_weight         608.78
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-10-24 deposited with the CCDC.
2019-01-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.644(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.1149(2)
_cell_length_b                   14.8158(3)
_cell_length_c                   12.0097(3)
_cell_measurement_reflns_used    3263
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      73.8310
_cell_measurement_theta_min      4.8000
_cell_volume                     1397.01(6)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 4.1818
_diffrn_detector_type            TitanS2
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, TitanS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0705
_diffrn_reflns_av_unetI/netI     0.0493
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4560
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_theta_full        67.500
_diffrn_reflns_theta_max         74.157
_diffrn_reflns_theta_min         4.837
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    25.870
_exptl_absorpt_correction_T_max  0.306
_exptl_absorpt_correction_T_min  0.047
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
            a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.895
_exptl_crystal_description       rod
_exptl_crystal_F_000             1132
_exptl_crystal_size_max          0.315
_exptl_crystal_size_mid          0.124
_exptl_crystal_size_min          0.102
_refine_diff_density_max         2.329
_refine_diff_density_min         -1.971
_refine_diff_density_rms         0.379
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2677
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0747
_refine_ls_R_factor_gt           0.0711
_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^)+(0.1621P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2017
_refine_ls_wR_factor_ref         0.2049
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2404
_reflns_number_total             2677
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8sc05471a2.cif
_cod_data_source_block           ne
_cod_original_cell_volume        1397.00(6)
_cod_database_code               1550514
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.045
_shelx_estimated_absorpt_t_max   0.179
_oxdiff_exptl_absorpt_empirical_full_min 0.256
_oxdiff_exptl_absorpt_empirical_full_max 3.271
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_shelx_res_checksum              44689