#------------------------------------------------------------------------------
#$Date: 2019-11-17 15:32:48 +0200 (Sun, 17 Nov 2019) $
#$Revision: 230903 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/14/7231471.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_7231471
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_formula_sum            'C6 H4 N2 O4'
_chemical_formula_weight         168.11
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'MoPro v16                '
_audit_update_record
;
2018-06-05 deposited with the CCDC.
2018-08-30 downloaded from the CCDC.
;
_cell_angle_alpha                90.
_cell_angle_beta                 92.0210(10)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   5.6628
_cell_length_b                   5.3723
_cell_length_c                   10.91430(10)
_cell_measurement_reflns_used    53740
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      65.1240
_cell_measurement_theta_min      3.5890
_cell_volume                     331.831(3)
_computing_structure_refinement  'MoPro (J. Appl. Cryst. 2005, 38, 38-54)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'PILATUS 200K'
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  '1/4chi goniometer'
_diffrn_measurement_method
;
 Fullsphere data collection, phi and omega scans
;
_diffrn_measurement_specimen_support 'magnetic support with MicroMount'
_diffrn_radiation_monochromator  'Confocal Max Flux optic'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_av_sigmaI/netI    0.00762
_diffrn_reflns_av_unetI/netI     0.0056
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            69397
_diffrn_reflns_theta_full        55.52
_diffrn_reflns_theta_max         55.52
_diffrn_reflns_theta_min         3.74
_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    0.145
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_correction_T_min  0.758
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.682
_exptl_crystal_description       block
_exptl_crystal_F_000             172
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_ls_extinction_coef       0.02818
_refine_ls_extinction_method     'Isotropic Gaussian'
_refine_ls_goodness_of_fit_ref   0.928
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     207
_refine_ls_number_reflns         4276
_refine_ls_number_restraints     80
_refine_ls_restrained_S_all      1.517
_refine_ls_R_factor_all          0.0115
_refine_ls_R_factor_gt           0.0107
_refine_ls_shift/su_max          0.066
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'calc w =1/[5.*σ²(Fo²)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0241
_refine_ls_wR_factor_ref         0.0244
_reflns_number_gt                4077
_reflns_number_total             4276
_reflns_threshold_expression     >2.0sigma(I)
_iucr_refine_instructions_details
; 
! MoPro v16 27/12/2017 19:06:30 D:\0-FRAMES\MOPRO\Triel bond\14DNB\14DNB_BNI_Mg
#_39.par
! reflections hkl file : D:\0-FRAMES\MOPRO\Triel bond\14DNB\14DNB_BNI_Mg.hkl re
#fin. vs. F^2
! atomic table file : D:\0-FRAMES\MOPRO\MoProSuite_1704_win\MoProSuite_1704_win
#\LibMoPro\mopro.tab
! wave functions file : D:\0-FRAMES\MOPRO\MoProSuite_1704_win\MoProSuite_1704_w
#in\LibMoPro\WAVEF
! Restraints file : D:\0-FRAMES\MOPRO\Triel bond\14DNB\RESTRAIN_18.txt
! RF factor = 1.154 % RI factor = 1.503%
! wR2F factor = 1.323 % wR2I factor = 2.435%
! g.o.f.(F**2) = 1.008 Nvar= 207 Nref= 4276 Nfree= 0 0.09<sinT/l< 1.16

! P00 Dip Qua Oct Hex l=5 l=6
! N nl = 2 2 2 3 4 4 4
! N zeta= 3.839 3.839 3.839 3.839 3.839 3.839 3.839
! O nl = 2 2 2 3 4 4 4
! O zeta= 4.466 4.466 4.466 4.466 4.466 4.466 4.466
! C nl = 2 2 2 3 4 4 4
! C zeta= 3.176 3.176 3.176 3.176 3.176 3.176 3.176
! H nl = 1 1 2 2 2 2 2
! H zeta= 2.000 2.000 2.000 2.000 2.000 2.000 2.000

WSIG 5.00000 ! weighting scheme
 ! SPACE GROUP P ?

CELL 5.6628 5.3723 10.9143 90.0000 92.0210 90.0000 0.71073
ZERR 0.0000 0.0000 0.0001 0.0000 0.0010 0.0000

SYMM 2 P CENTRO
 X , Y, Z
 -X+1/2 , Y+1/2, -Z+1/2

EQUIV 66551

SCALE 1 1.312060

FMULT 1.00000

UOVER 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ANI

SOLVT 0.00000 50.00000

EXTIN 0.02818 GAUSSIAN ISOT TYP1 ! G*10^4


DUMMY 0

KAPPA 8
 0.969508 0.818298 ! # 1 1 MOL N1 1X N
 0.983624 0.899459 ! # 2 1 MOL O1 1X O
 0.982016 0.873105 ! # 3 1 MOL O2 1X O
 0.996213 0.897427 ! # 4 1 MOL C1 1X C
 0.974844 0.882636 ! # 5 1 MOL C2 1X C
 0.976913 0.861904 ! # 6 1 MOL C3 1X C
 1.199149 1.298396 ! # 7 1 MOL H2 1X H
 1.186427 1.300021 ! # 8 1 MOL H3 1X H


ATOMS 8

ATOM 1 N1 MOL 1 0.689166 0.105238 0.143458 1.0000 1 N
bXY O2 O1 OCT K1 V0 M0 Q0
UANI 0.015805 0.011293 0.013190 0.002112 -.001238 0.000093
 5.12979 0. -.010 0.007 0.028 -.243 0.020 -.052 -.043 0.038
 0. 0.015 0.004 0.003 0.007 -.391 -.018

ATOM 2 O1 MOL 1 0.565225 0.014746 0.221932 1.0000 1 O
 XY N1 O2 OCT K2 V0 M0 Q0
UANI 0.019902 0.017952 0.021433 -.000919 0.000146 0.007725
 6.06491 0. -.080 0.009 0.005 -.056 0.033 0.026 -.112 -.020
 0. -.030 -.003 -.006 -.001 0.032 -.001

ATOM 3 O2 MOL 1 0.889504 0.034652 0.123100 1.0000 1 O
 XY N1 O1 OCT K3 V0 M0 Q0
UANI 0.021534 0.021064 0.018074 0.011172 0.001650 0.001824
 6.07272 0. -.081 -.002 -.005 -.062 0.032 0.007 -.180 0.026
 -.002 -.024 -.004 0.009 -.005 0.032 -.008

ATOM 4 C1 MOL 1 0.590366 0.310342 0.068668 1.0000 1 C
bXY C2 C3 OCT K4 V0 M0 Q0
UANI 0.011831 0.011358 0.011705 0.001519 0.000112 -.000065
 3.84996 0. 0.149 0.030 -.007 -.165 -.022 0.045 -.163 0.032
 0.001 -.001 -.004 0.006 0.006 -.281 -.001

ATOM 5 C2 MOL 1 0.379755 0.417781 0.103307 1.0000 1 C
 XY H2 C1 OCT K5 V0 M0 Q0
UANI 0.012688 0.015054 0.013163 0.002360 0.002293 0.001764
 4.14308 0. 0.010 0.011 -.019 -.268 0.022 -.033 0.033 0.013
 0.001 -.023 -.001 0.009 0.005 0.323 0.020

ATOM 6 C3 MOL 1 0.712987 0.387186 -0.032910 1.0000 1 C
 XY H3 C1 OCT K6 V0 M0 Q0
UANI 0.012179 0.014857 0.013526 0.003383 0.001880 0.000805
 4.14209 0. 0.026 0.001 -.018 -.269 0.037 -.021 -.001 -.006
 -.009 -.020 0.001 0.005 0.011 0.319 0.027

ATOM 7 H2 MOL 1 0.293043 0.351461 0.183215 1.0000 1 H
 ZX C2 C1 DIP K7 V0 M0 Q0
UANI 0.027497 0.029737 0.031655 0.004816 0.000069 0.001366
 0.79710 0. 0. 0. 0.125

ATOM 8 H3 MOL 1 0.875147 0.297037 -0.056290 1.0000 1 H
 ZX C3 C1 DIP K8 V0 M0 Q0
UANI 0.029316 0.024294 0.029369 0.003789 0.001503 0.003453
 0.80036 0. 0. 0. 0.113

ANHAR 2 3 ! number_of_anharmonic_atoms max_order
 2 ! O1 1 ! atom_number
-1.08E-03 0. -1.75E-04 5.66E-04 0. -5.56E-04 1.02E-04-2.57E-04
-8.29E-04 9.39E-04
 3 ! O2 1 ! atom_number
-1.84E-03-2.08E-03 0. -7.43E-03-5.80E-03-1.94E-03-2.78E-04-1.30E-03
-3.58E-04-3.54E-03


STOP
;
_cod_data_source_file            c8cp04401e2.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_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_database_code               7231471
_shelx_estimated_absorpt_t_min   0.975
_shelx_estimated_absorpt_t_max   0.986
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x+1/2, -y+1/2, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_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_calc_flag
_atom_site_refinement_flags_posn
N N1 0.689166(15) 0.105238(14) 0.143458(7) 0.013470(14) Uani 1 d .
O O1 0.56523(5) 0.01475(4) 0.22193(3) 0.019776(19) Uani 1 d .
O O2 0.88950(6) 0.03465(6) 0.123100(17) 0.02020(2) Uani 1 d .
C C1 0.590366(13) 0.310342(15) 0.068668(7) 0.011639(14) Uani 1 d .
C C2 0.379755(14) 0.417781(17) 0.103307(8) 0.013592(16) Uani 1 d .
C C3 0.712987(14) 0.387186(17) -0.032910(8) 0.013487(15) Uani 1 d .
H H2 0.2930(5) 0.3515(6) 0.18321(19) 0.0297(12) Uani 1 d D
H H3 0.8751(3) 0.2970(5) -0.0563(3) 0.0276(12) Uani 1 d D
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
N1 0.01581(3) 0.01129(3) 0.01319(3) 0.002112(18) -0.00124(2) 0.000093(17)
O1 0.01990(3) 0.01795(4) 0.02143(4) -0.00092(3) 0.00015(3) 0.00773(3)
O2 0.02153(4) 0.02106(4) 0.01807(3) 0.01117(3) 0.00165(3) 0.00182(3)
C1 0.01183(2) 0.01136(3) 0.01170(3) 0.001519(17) 0.000112(19) -0.000065(17)
C2 0.01269(3) 0.01505(3) 0.01316(3) 0.002360(19) 0.00229(2) 0.00176(2)
C3 0.01218(3) 0.01486(3) 0.01353(3) 0.003383(19) 0.001880(19) 0.000805(19)
H2 0.027(2) 0.030(2) 0.032(2) 0.0048(13) 0.0001(14) 0.0014(14)
H3 0.029(2) 0.024(2) 0.029(2) 0.0038(13) 0.0015(13) 0.0035(12)
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
'Clementi & Roetti 1974. Atomic Data & Nuclear Data Tables. 14, 177'
H H 0.0000 0.0000
'Clementi & Roetti 1974. Atomic Data & Nuclear Data Tables. 14, 177'
N N 0.0061 0.0033
'Clementi & Roetti 1974. Atomic Data & Nuclear Data Tables. 14, 177'
O O 0.0106 0.0060
'Clementi & Roetti 1974. Atomic Data & Nuclear Data Tables. 14, 177'
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
O2 N1 O1 124.11(2) . .
O2 N1 C1 117.935(14) . .
O1 N1 C1 117.956(13) . .
N1 C1 C2 118.283(6) . .
N1 C1 C3 118.291(7) . .
C2 C1 C3 123.425(7) . .
C1 C2 C3 118.265(7) . 3_665
C1 C2 H2 120.23(16) . .
C3 C2 H2 121.51(16) 3_665 .
C1 C3 C2 118.309(7) . 3_665
C1 C3 H3 120.60(16) . .
C2 C3 H3 121.09(16) 3_665 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 O2 1.2239(3) .
N1 O1 1.2267(3) .
N1 C1 1.47012(11) .
C1 C2 1.38935(11) .
C1 C3 1.39140(12) .
C2 C3 1.39123(12) 3_665
C2 H2 1.0765(10) .
C3 C2 1.39123(12) 3_665
C3 H3 1.0768(10) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C2 H2 O1 1.0765(10) 2.471(3) 3.2555(3) 128.80(15) 2
C3 H3 O2 1.0768(10) 2.3562(17) 3.3657(3) 155.49(12) 3_755
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
N1 C1 C2 H2 0.2(2)
N1 C1 C3 H3 0.6(2)
O1 N1 C1 C2 10.34(3)
O1 N1 C1 C3 -169.83(3)
O2 N1 C1 C2 -170.01(3)
O2 N1 C1 C3 9.81(3)
C2 C1 C3 H3 -179.6(2)
C3 C1 C2 H2 -179.6(2)
