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_4003953
_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            'As Cs0.11 Si0.95 Zn0.05'
_chemical_formula_weight         119.39
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 91.863(2)
_cell_angle_gamma                90
_cell_formula_units_Z            24
_cell_length_a                   35.201(3)
_cell_length_b                   3.6649(3)
_cell_length_c                   9.9848(9)
_cell_measurement_reflns_used    5394
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.75
_cell_measurement_theta_min      2.31
_cell_volume                     1287.44(19)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0782
_diffrn_reflns_av_unetI/netI     0.0414
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            17003
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.993
_diffrn_reflns_theta_min         2.313
_exptl_absorpt_coefficient_mu    18.240
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.599
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    3.696
_exptl_crystal_description       needle
_exptl_crystal_F_000             1291
_exptl_crystal_size_max          0.153
_exptl_crystal_size_mid          0.019
_exptl_crystal_size_min          0.016
_refine_diff_density_max         1.771
_refine_diff_density_min         -1.866
_refine_diff_density_rms         0.258
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     85
_refine_ls_number_reflns         1947
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0392
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0119P)^2^+23.8750P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0619
_refine_ls_wR_factor_ref         0.0662
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1498
_reflns_number_total             1947
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm1c01053_si_002.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 4003953--4003954.cif.'
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               4003953
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.167
_shelx_estimated_absorpt_t_max   0.759
_shelx_res_checksum              55411
_shelx_hkl_checksum              63401