#------------------------------------------------------------------------------
#$Date: 2019-11-17 15:32:48 +0200 (Sun, 17 Nov 2019) $
#$Revision: 230903 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/14/7231474.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_7231474
loop_
_publ_author_name
'Escudero-Adán, Eduardo C'
'Bauzá, Antonio'
'Lecomte, Claude'
'Frontera, Antonio'
'Ballester, Pablo'
_publ_section_title
;
 Boron triel bonding: a weak electrostatic interaction lacking
 electron-density descriptors.
;
_journal_issue                   37
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              24192
_journal_page_last               24200
_journal_paper_doi               10.1039/c8cp04401e
_journal_volume                  20
_journal_year                    2018
_chemical_absolute_configuration ad
_chemical_formula_sum            'C5 H7 B Cl N O2'
_chemical_formula_weight         159.38
_space_group_IT_number           7
_space_group_name_Hall           'P -2yc'
_space_group_name_H-M_alt        'P 1 c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2018-06-05 deposited with the CCDC.
2018-08-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.5034(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.20620(5)
_cell_length_b                   5.25334(4)
_cell_length_c                   11.18373(9)
_cell_measurement_reflns_used    25830
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      65.0110
_cell_measurement_theta_min      3.3830
_cell_volume                     351.359(5)
_computing_cell_refinement
'CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)'
_computing_data_collection
'CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)'
_computing_data_reduction
'CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)'
_computing_molecular_graphics    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    Sir2014
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'PILATUS 200K'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device_type  '1/4chi goniometer'
_diffrn_measurement_method
;
 Fullsphere data collection, phi and omega scans
;
_diffrn_radiation_monochromator  'Confocal Max Flux optic'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0121
_diffrn_reflns_av_unetI/netI     0.0090
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            31805
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.736
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         58.524
_diffrn_reflns_theta_min         3.407
_diffrn_source                   'Microfocus rotating anode X-ray tube'
_diffrn_source_current           24
_diffrn_source_power             50
_diffrn_source_size              '0.2 mm x 0.2 mm fine focus'
_diffrn_source_type              'Rigaku MicroMax-007HF'
_exptl_absorpt_coefficient_mu    0.467
_exptl_absorpt_correction_T_max  0.892
_exptl_absorpt_correction_T_min  0.686
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            block
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_description       colourless
_exptl_crystal_F_000             164
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.391
_refine_diff_density_min         -0.209
_refine_diff_density_rms         0.051
_refine_ls_abs_structure_details
;
 Flack x determined using 2637 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.010(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.450
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         7501
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.450
_refine_ls_R_factor_all          0.0136
_refine_ls_R_factor_gt           0.0135
_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/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0457
_refine_ls_wR_factor_ref         0.0459
_reflns_Friedel_coverage         0.549
_reflns_Friedel_fraction_full    0.961
_reflns_Friedel_fraction_max     0.523
_reflns_number_gt                7484
_reflns_number_total             7501
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8cp04401e2.cif
_cod_data_source_block           BOH2N_Cl_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7231471--7231476.cif.
;
_cod_original_sg_symbol_H-M      Pc
_cod_database_code               7231474
_shelx_shelxl_version_number     2018/3
_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_min   0.873
_shelx_estimated_absorpt_t_max   0.892
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, 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
Cl1 Cl 0.04986(2) -0.32535(2) 0.30580(2) 0.01088(1) Uani 1 1 d
O1 O 0.94859(4) 0.80629(4) 0.55399(3) 0.01488(3) Uani 1 1 d
O2 O 0.72955(3) 0.87893(3) 0.69346(2) 0.01265(2) Uani 1 1 d
H2O H 0.829(3) 0.999(3) 0.7256(16) 0.038(4) Uiso 1 1 d
N1 N 0.31836(3) 0.11851(3) 0.45657(2) 0.01163(2) Uani 1 1 d
C1 C 0.61091(3) 0.51059(4) 0.54737(2) 0.00981(2) Uani 1 1 d
C2 C 0.43852(4) 0.44791(4) 0.60158(2) 0.01149(2) Uani 1 1 d
C3 C 0.29335(4) 0.24978(4) 0.55497(2) 0.01225(2) Uani 1 1 d
C4 C 0.47902(5) 0.17144(4) 0.40056(3) 0.01242(3) Uani 1 1 d
C5 C 0.62880(4) 0.36665(5) 0.44484(2) 0.01180(2) Uani 1 1 d
B1 B 0.77646(4) 0.73996(5) 0.60141(2) 0.01062(3) Uani 1 1 d
H1 H 0.234(3) -0.007(3) 0.4295(15) 0.035(4) Uiso 1 1 d
H2 H 0.425(3) 0.544(3) 0.6700(16) 0.029(3) Uiso 1 1 d
H1O H 0.972(3) 0.734(4) 0.4815(17) 0.043(5) Uiso 1 1 d
H3 H 0.187(3) 0.192(2) 0.5819(15) 0.019(3) Uiso 1 1 d
H4 H 0.489(3) 0.068(3) 0.3383(15) 0.028(3) Uiso 1 1 d
H5 H 0.743(3) 0.407(3) 0.4089(14) 0.029(3) Uiso 1 1 d
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0034 0.0017 '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 0.0066 0.0034 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0114 0.0062 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1507 0.1611 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0014 0.0007 '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
B1 O1 H1O 123.6(13)
B1 O2 H2O 114.9(12)
C4 N1 C3 122.674(18)
C4 N1 H1 117.5(12)
C3 N1 H1 119.8(12)
C5 C1 C2 117.583(18)
C5 C1 B1 122.252(18)
C2 C1 B1 120.162(18)
C3 C2 C1 120.58(2)
C3 C2 H2 121.4(10)
C1 C2 H2 118.0(10)
N1 C3 C2 119.258(19)
N1 C3 H3 112.3(10)
C2 C3 H3 128.5(10)
N1 C4 C5 119.92(2)
N1 C4 H4 116.8(10)
C5 C4 H4 123.2(10)
C4 C5 C1 119.99(2)
C4 C5 H5 122.2(10)
C1 C5 H5 117.8(10)
O2 B1 O1 120.60(2)
O2 B1 C1 116.580(19)
O1 B1 C1 122.69(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
O1 B1 1.3589(3)
O1 H1O 0.942(19)
O2 B1 1.3557(3)
O2 H2O 0.887(18)
N1 C4 1.3408(4)
N1 C3 1.3425(3)
N1 H1 0.845(17)
C1 C5 1.4025(3)
C1 C2 1.4026(3)
C1 B1 1.5940(3)
C2 C3 1.3841(3)
C2 H2 0.938(16)
C3 H3 0.851(18)
C4 C5 1.3838(3)
C4 H4 0.899(15)
C5 H5 0.926(17)
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
C5 C1 C2 C3 0.35(4)
B1 C1 C2 C3 179.72(2)
C4 N1 C3 C2 -0.14(4)
C1 C2 C3 N1 -0.38(4)
C3 N1 C4 C5 0.68(4)
N1 C4 C5 C1 -0.69(4)
C2 C1 C5 C4 0.18(4)
B1 C1 C5 C4 -179.18(2)
C5 C1 B1 O2 174.19(2)
C2 C1 B1 O2 -5.15(3)
C5 C1 B1 O1 -1.82(4)
C2 C1 B1 O1 178.84(3)
