AB11O16(OH)2 (A = K and Cs): interpenetrating 2D layers with large birefringence
Chen, Zhen; Guo, Jingyu; Han, Shujuan; Zeng, Hao; Yang, Zhihua; Pan, Shilie; CrystEngComm 23 (2021) 35–39; doi:10.1039/D0CE01569E

data_7241598
_publ_section_title
;
 AB11O16(OH)2 (A = K and Cs): interpenetrating 2D layers with large
 birefringence
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              35
_journal_page_last               39
_journal_paper_doi               10.1039/D0CE01569E
_journal_volume                  23
_journal_year                    2021
_chemical_formula_sum            'C33 H31 Cd N5 O5'
_chemical_formula_weight         690.04
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2020-08-20 deposited with the CCDC.	2020-11-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 130.775(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.1575(10)
_cell_length_b                   30.064(3)
_cell_length_c                   13.2675(9)
_cell_measurement_reflns_used    9984
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.28
_cell_measurement_theta_min      2.87
_cell_volume                     3068.2(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273(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  0.0489
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            37940
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.009
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_min         2.871
_exptl_absorpt_coefficient_mu    0.761
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_description       block
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.215
_refine_diff_density_min         -1.442
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     402
_refine_ls_number_reflns         5393
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.137
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0533
_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^)+(0.0396P)^2^+15.6589P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1207
_refine_ls_wR_factor_ref         0.1268
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4684
_reflns_number_total             5393
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce01569e2.cif
_cod_data_source_block           WLH38_a
_cod_depositor_comments
'Adding full bibliography for 7241598--7242010.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7241598
_shelx_shelxl_version_number     2017/1
_shelx_res_checksum              31754