#------------------------------------------------------------------------------
#$Date: 2021-02-05 00:57:01 +0200 (Fri, 05 Feb 2021) $
#$Revision: 261595 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/15/7241599.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7241599
loop_
_publ_author_name
'Chen, Zhen'
'Guo, Jingyu'
'Han, Shujuan'
'Zeng, Hao'
'Yang, Zhihua'
'Pan, Shilie'
_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            'C19 H13 N5'
_chemical_formula_weight         311.34
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2020-08-26 deposited with the CCDC.	2020-11-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.902(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.6265(7)
_cell_length_b                   12.7279(6)
_cell_length_c                   7.7874(5)
_cell_measurement_reflns_used    1294
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.9780
_cell_measurement_theta_min      2.2910
_cell_volume                     1435.97(13)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'XtaLAB Mini (ROW)'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0207
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2350
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.006
_diffrn_reflns_theta_max         25.006
_diffrn_reflns_theta_min         2.130
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97359
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.34a (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_description       strip
_exptl_crystal_F_000             648
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: dichloromethane/methanol'
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.201
_refine_diff_density_min         -0.199
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       0.024(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     111
_refine_ls_number_reflns         1269
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.147
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0414
_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/[σ²(Fo²)+(0.0799P)²+0.5797P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1138
_refine_ls_wR_factor_ref         0.1410
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1096
_reflns_number_total             1269
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce01569e2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7241598--7242010.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7241599
_shelx_shelxl_version_number     2017/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.66748(9) 0.36288(11) 0.27027(18) 0.0331(4) Uani 1 1 d . . . . .
N2 N 0.76645(10) 0.23549(12) 0.2197(2) 0.0418(5) Uani 1 1 d . . . . .
C6 C 0.75128(11) 0.38852(13) 0.3690(2) 0.0310(5) Uani 1 1 d . . . . .
C1 C 0.81167(11) 0.30818(12) 0.3354(2) 0.0331(5) Uani 1 1 d . . . . .
C2 C 0.90316(12) 0.30927(13) 0.4127(2) 0.0387(5) Uani 1 1 d . . . . .
H2 H 0.944106 0.256859 0.389734 0.046 Uiso 1 1 calc R U . . .
C7 C 0.68263(12) 0.27115(14) 0.1867(2) 0.0403(5) Uani 1 1 d . . . . .
H7 H 0.636725 0.237192 0.112485 0.048 Uiso 1 1 calc R U . . .
C5 C 0.77920(12) 0.47073(14) 0.4822(2) 0.0395(5) Uani 1 1 d . . . . .
H5 H 0.738752 0.523813 0.504483 0.047 Uiso 1 1 calc R U . . .
C3 C 0.93101(13) 0.39020(15) 0.5238(2) 0.0427(5) Uani 1 1 d . . . . .
H3 H 0.991956 0.392634 0.576774 0.051 Uiso 1 1 calc R U . . .
C4 C 0.86968(13) 0.46941(15) 0.5593(3) 0.0443(5) Uani 1 1 d . . . . .
H4 H 0.890685 0.522425 0.637050 0.053 Uiso 1 1 calc R U . . .
C8 C 0.58196(10) 0.41718(13) 0.2608(2) 0.0324(5) Uani 1 1 d . . . . .
N3 N 0.500000 0.58002(17) 0.250000 0.0489(7) Uani 1 2 d S T P . .
C10 C 0.500000 0.36182(17) 0.250000 0.0313(6) Uani 1 2 d S T P . .
H10 H 0.500000 0.288752 0.250001 0.038 Uiso 1 2 calc R U P . .
C9 C 0.57889(12) 0.52623(13) 0.2570(3) 0.0420(5) Uani 1 1 d . . . . .
H9 H 0.633876 0.563257 0.259517 0.050 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7 N1 C6 105.92(14) . . ?
C7 N1 C8 126.03(14) . . ?
C6 N1 C8 128.01(14) . . ?
C7 N2 C1 104.31(14) . . ?
C5 C6 N1 133.19(15) . . ?
C5 C6 C1 121.98(16) . . ?
N1 C6 C1 104.83(14) . . ?
C2 C1 N2 129.03(16) . . ?
C2 C1 C6 120.46(16) . . ?
N2 C1 C6 110.50(15) . . ?
C3 C2 C1 117.75(16) . . ?
N2 C7 N1 114.44(16) . . ?
C4 C5 C6 116.61(16) . . ?
C2 C3 C4 121.49(17) . . ?
C5 C4 C3 121.70(17) . . ?
C10 C8 C9 118.86(15) . . ?
C10 C8 N1 120.29(15) . . ?
C9 C8 N1 120.82(14) . . ?
C9 N3 C9 118.4(2) . 2_655 ?
C8 C10 C8 118.7(2) 2_655 . ?
N3 C9 C8 122.55(16) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C7 1.369(2) . ?
N1 C6 1.393(2) . ?
N1 C8 1.422(2) . ?
N2 C7 1.299(2) . ?
N2 C1 1.393(2) . ?
C6 C5 1.393(2) . ?
C6 C1 1.399(2) . ?
C1 C2 1.390(2) . ?
C2 C3 1.371(3) . ?
C5 C4 1.376(3) . ?
C3 C4 1.402(3) . ?
C8 C10 1.3831(19) . ?
C8 C9 1.389(2) . ?
N3 C9 1.336(2) . ?
N3 C9 1.336(2) 2_655 ?
