Two-Dimensional and Three-Dimensional Tetrel-Arsenide Frameworks Templated by Li and Cs Cations
Mark, Justin; Woo, Katherine E.; Zhu, Weidi; Ji, Bingheng; Lee, Shannon J.; Adeyemi, Adedoyin N.; Sen, Sabyasachi; Kovnir, Kirill; Chemistry of Materials 33 (2021) 4586–4595; doi:10.1021/acs.chemmater.1c01053

data_4003954
_publ_section_title
;
 Two-Dimensional and Three-Dimensional Tetrel-Arsenide Frameworks
 Templated by Li and Cs Cations
;
_journal_issue                   12
_journal_name_full               'Chemistry of Materials'
_journal_page_first              4586
_journal_page_last               4595
_journal_paper_doi               10.1021/acs.chemmater.1c01053
_journal_volume                  33
_journal_year                    2021
_chemical_formula_sum            'As7 Ge4.93 Li1.07'
_chemical_formula_weight         889.41
_space_group_crystal_system      monoclinic
_space_group_IT_number           10
_space_group_name_Hall           '-P 2y'
_space_group_name_H-M_alt        'P 1 2/m 1'
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 93.929(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.0496(6)
_cell_length_b                   3.7429(2)
_cell_length_c                   15.3975(8)
_cell_measurement_reflns_used    6035
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.522
_cell_measurement_theta_min      2.501
_cell_volume                     577.81(6)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX II CCD area-detector'
_diffrn_measurement_method       'profile data from \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6035
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.522
_diffrn_reflns_theta_min         2.501
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    32.498
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.411
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    5.112
_exptl_crystal_description       block
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.079
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.031
_refine_diff_density_max         1.571
_refine_diff_density_min         -1.137
_refine_diff_density_rms         0.253
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     80
_refine_ls_number_reflns         1526
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0267
_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^+1.0354P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0589
_refine_ls_wR_factor_ref         0.0616
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1283
_reflns_number_total             1526
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm1c01053_si_003.cif
_cod_data_source_block           lige5as7
_cod_depositor_comments
'Adding full bibliography for 4003953--4003954.cif.'
_cod_original_sg_symbol_H-M      'P 2/m'
_cod_database_code               4003954
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.183
_shelx_estimated_absorpt_t_max   0.432
_shelx_res_checksum              28649
_shelx_hkl_checksum              11622