#------------------------------------------------------------------------------
#$Date: 2021-04-05 17:27:40 +0300 (Mon, 05 Apr 2021) $
#$Revision: 263704 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/01/1560198.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_1560198
loop_
_publ_author_name
'Bai, Zhiyong'
'Liu, Lehui'
'Wang, Dongmei'
'Hu, Chun-Li'
'Lin, Zhoubin'
_publ_section_title
;
 To improve the key properties of nonlinear optical crystals assembled
 with tetrahedral functional building units
;
_journal_issue                   11
_journal_name_full               'Chemical Science'
_journal_page_first              4014
_journal_page_last               4020
_journal_paper_doi               10.1039/D1SC00080B
_journal_volume                  12
_journal_year                    2021
_chemical_formula_moiety         'As B F O4, H4 N'
_chemical_formula_sum            'As B F H4 N O4'
_chemical_formula_weight         186.77
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_audit_creation_date             2020-10-26
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-12-11 deposited with the CCDC.	2021-01-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.4453(6)
_cell_length_b                   8.1098(10)
_cell_length_c                   12.7463(18)
_cell_measurement_reflns_used    3282
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      60.2000
_cell_measurement_theta_min      6.0140
_cell_volume                     459.51(11)
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     50.00  89.00   0.50    0.08    --   70.78  77.00 120.00   78
  2  ω    115.00 142.00   0.50    0.08    --   70.78  77.00 120.00   54
  3  ω     47.00  96.00   0.50    0.08    --   70.78  77.00 -30.00   98
  4  ω     47.00 115.00   0.50    0.08    --   70.78  77.00 -90.00  136
  5  ω     47.00 119.00   0.50    0.08    --   70.78  77.00-120.00  144
  6  ω    104.00 130.00   0.50    0.08    --   70.78  77.00-150.00   52
  7  ω     96.00 140.00   0.50    0.08    --   70.78  77.00-180.00   88
  8  ω     47.00  88.00   0.50    0.08    --   70.78  77.00-180.00   82
  9  ω     49.00  82.00   0.50    0.08    --   70.78  77.00-150.00   66
 10  ω    109.00 134.00   0.50    0.08    --   70.78  77.00   0.00   50
 11  ω     92.00 134.00   0.50    0.08    --   70.78  77.00  30.00   84
 12  ω     99.00 142.00   0.50    0.08    --   70.78  77.00  60.00   86
 13  ω     47.00  84.00   0.50    0.08    --   70.78  77.00  30.00   74
 14  ω     47.00  81.00   0.50    0.08    --   70.78  77.00   0.00   68
 15  ω    107.00 143.00   0.50    0.08    --   70.78  77.00 -30.00   72
 16  ω     47.00  78.00   0.50    0.08    --   70.78  77.00  60.00   62
 17  ω     47.00  83.00   0.50    0.08    --   70.78  77.00  90.00   72
 18  ω     50.00  85.00   0.50    0.08    --   70.78  71.00 149.89   70
 19  ω     51.00 141.00   0.50    0.08    --   70.78  77.00 150.00  180
 20  ω     57.00  99.00   0.50    0.08    --   70.78  57.00 -30.00   84
 21  ω    107.00 134.00   0.50    0.08    --   70.78  57.00 -30.00   54
 22  ω    114.00 140.00   0.50    0.08    --   70.78  45.00 -94.00   52
 23  ω     60.00  86.00   0.50    0.08    --   70.78  45.00 -94.00   52
 24  ω      8.00  47.00   0.50    0.08    --   70.78 -45.00 115.00   78
 25  ω      0.00  52.00   0.50    0.08    --   70.78 -57.00  90.00  104
 26  ω     20.00 104.00   0.50    0.08    --   70.78-125.00 120.00  168
 27  ω     60.00 108.00   0.50    0.08    --   70.78-125.00 -90.00   96
 28  ω    -60.00  13.00   0.50    0.05    --   -2.81 -57.00-120.00  146
 29  ω    -75.00 -47.00   0.50    0.05    --   -2.81 -38.00  30.00   56
 30  ω    -42.00 -16.00   0.50    0.05    --   -2.81 -38.00  30.00   52
 31  ω    -65.00 -39.00   0.50    0.05    --   -2.81 -45.00 115.00   52
 32  ω   -126.00 -92.00   0.50    0.08    --  -76.40 -45.00 115.00   68
 33  ω    -54.00 -28.00   0.50    0.08    --  -76.40  77.00  60.00   52
 34  ω    -65.00 -14.00   0.50    0.08    --  -76.40  57.00  30.00  102
 35  ω    -98.00 -61.00   0.50    0.08    --  -76.40  77.00  60.00   74
 36  ω    -62.00  -5.00   0.50    0.08    --  -76.40  57.00 -30.00  114
 37  ω      1.00  68.00   0.50    0.05    --   -2.81  57.00-180.00  134
 38  ω    -13.00  20.00   0.50    0.05    --   -2.81  45.00 -94.00   66
 39  ω    -60.00  -4.00   0.50    0.08    --  -76.40  57.00-180.00  112
 40  ω    -51.00 -26.00   0.50    0.08    --  -76.40  45.00 -94.00   50
 41  ω    -65.00 -10.00   0.50    0.08    --  -76.40  77.00 -90.00  110
 42  ω   -100.00 -70.00   0.50    0.08    --  -76.40  77.00 -90.00   60
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.2240153500
_diffrn_orient_matrix_UB_12      -0.0645733500
_diffrn_orient_matrix_UB_13      -0.0570273000
_diffrn_orient_matrix_UB_21      -0.1571599000
_diffrn_orient_matrix_UB_22      -0.1400144000
_diffrn_orient_matrix_UB_23      -0.0106531000
_diffrn_orient_matrix_UB_31      -0.1257433500
_diffrn_orient_matrix_UB_32      0.0592054500
_diffrn_orient_matrix_UB_33      -0.0875682000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.3405
_diffrn_reflns_av_R_equivalents  0.1387
_diffrn_reflns_av_unetI/netI     0.0682
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3649
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.898
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         62.219
_diffrn_reflns_theta_min         6.037
_diffrn_source                   'micro-focus metaljet'
_exptl_absorpt_coefficient_mu    6.663
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45369
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.700
_exptl_crystal_description       block
_exptl_crystal_F_000             360
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.757
_refine_diff_density_min         -1.328
_refine_diff_density_rms         0.352
_refine_ls_abs_structure_details
;
 Flack x determined using 410 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.05(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     73
_refine_ls_number_reflns         981
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.153
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0616
_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)+(0.1099P)²+6.7729P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1548
_refine_ls_wR_factor_ref         0.1764
_reflns_Friedel_coverage         0.887
_reflns_Friedel_fraction_full    0.950
_reflns_Friedel_fraction_max     0.847
_reflns_number_gt                950
_reflns_number_total             981
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc00080b2.cif
_cod_data_source_block           abaf6-2
_cod_depositor_comments          'Adding full bibliography for 1560198.cif.'
_cod_original_cell_volume        459.51(10)
_cod_database_code               1560198
_shelx_shelxl_version_number     2017/1
_chemical_oxdiff_formula         'As B O F N'
_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.
;
_shelx_estimated_absorpt_t_max   0.585
_shelx_estimated_absorpt_t_min   0.478
_diffrn_oxdiff_digest_frames
;
01472c31066842c4bd022521fb0bc9d60703552600d
;
_diffrn_oxdiff_digest_hkl
;
01e1f19722a719c64ddb075bd860959445f1d3
;
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     56.82
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H,H,H,H) groups
2.a Riding coordinates:
 N1(H1A), N1(H1B,H1C,H1D)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 4.723
_oxdiff_exptl_absorpt_empirical_full_min 0.266
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'
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
As1 As 0.5904(6) 0.51706(15) 0.6405(3) 0.0122(5) Uani 1 1 d . . . . .
F1 F 0.714(2) 0.8255(14) 0.4598(8) 0.025(2) Uani 1 1 d . . . . .
O2 O 0.813(2) 0.8722(15) 0.6377(9) 0.017(2) Uani 1 1 d . . . . .
O3 O 0.424(3) 0.6900(16) 0.5907(9) 0.023(2) Uani 1 1 d . . . . .
N1 N 0.181(3) 0.651(2) 0.3622(12) 0.024(3) Uani 1 1 d . . . . .
H1A H 0.195069 0.655886 0.292579 0.029 Uiso 1 1 d R . . . .
H1B H 0.014379 0.596656 0.379829 0.029 Uiso 1 1 d R . . . .
H1C H 0.340409 0.599116 0.388129 0.029 Uiso 1 1 d R . . . .
H1D H 0.172639 0.752926 0.388129 0.029 Uiso 1 1 d R . . . .
O0AA O 0.360(3) 0.9717(13) 0.5481(11) 0.019(2) Uani 1 1 d . . . . .
B1 B 0.580(3) 0.838(2) 0.5585(14) 0.018(3) Uani 1 1 d . . . . .
O4 O 0.705(3) 0.5315(16) 0.7617(12) 0.026(3) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
As As -1.3047 0.8170 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0073 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0599 0.0410 '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 0.0253 0.0135 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 '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
O2 As1 O3 104.2(6) 3_445 . ?
O2 As1 O0AA 110.0(6) 3_445 3_545 ?
O3 As1 O0AA 102.9(6) . 3_545 ?
O4 As1 O2 107.2(6) . 3_445 ?
O4 As1 O3 115.4(7) . . ?
O4 As1 O0AA 116.5(7) . 3_545 ?
B1 O2 As1 130.7(11) . 3 ?
B1 O3 As1 125.5(10) . . ?
B1 O0AA As1 124.1(11) . 3_455 ?
F1 B1 O2 109.4(12) . . ?
F1 B1 O3 113.4(13) . . ?
F1 B1 O0AA 104.9(14) . . ?
O3 B1 O2 107.3(13) . . ?
O3 B1 O0AA 108.7(12) . . ?
O0AA B1 O2 113.2(13) . . ?
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
As1 O2 1.704(12) 3_445 ?
As1 O3 1.708(12) . ?
As1 O0AA 1.720(13) 3_545 ?
As1 O4 1.630(14) . ?
F1 B1 1.396(18) . ?
O2 B1 1.472(19) . ?
O3 B1 1.45(2) . ?
O0AA B1 1.464(19) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
As1 O2 B1 F1 50.5(19) 3 . . . ?
As1 O2 B1 O3 173.9(9) 3 . . . ?
As1 O2 B1 O0AA -66.1(17) 3 . . . ?
As1 O3 B1 F1 79.2(15) . . . . ?
As1 O3 B1 O2 -41.8(16) . . . . ?
As1 O3 B1 O0AA -164.6(11) . . . . ?
As1 O0AA B1 F1 169.1(10) 3_455 . . . ?
As1 O0AA B1 O2 -71.6(16) 3_455 . . . ?
As1 O0AA B1 O3 47.5(17) 3_455 . . . ?
O2 As1 O3 B1 -167.7(12) 3_445 . . . ?
O0AA As1 O3 B1 -52.9(13) 3_545 . . . ?
O4 As1 O3 B1 75.0(13) . . . . ?
