#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:53:30 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180522 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/91/7219130.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_7219130
loop_
_publ_author_name
'Hernández-Paredes, Javier'
'Olvera-Tapia, Ana L.'
'Arenas-García, Jenniffer I.'
'Höpfl, Herbert'
'Morales-Rojas, Hugo'
'Herrera-Ruiz, Dea'
'Gonzaga-Morales, Ana I.'
'Rodríguez-Fragoso, Lourdes'
_publ_section_title
;
 On molecular complexes derived from amino acids and nicotinamides in
 combination with boronic acids
;
_journal_issue                   28
_journal_name_full               CrystEngComm
_journal_page_first              5166
_journal_paper_doi               10.1039/C4CE01934B
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C6 H6 B I O2, C6 H6 N2 O'
_chemical_formula_sum            'C12 H12 B I N2 O3'
_chemical_formula_weight         369.95
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-11-18 deposited with the CCDC.
2014-12-17 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   34.686(8)
_cell_length_b                   4.0087(9)
_cell_length_c                   10.092(2)
_cell_measurement_reflns_used    4976
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.79
_cell_measurement_theta_min      2.33
_cell_volume                     1403.2(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0551
_diffrn_reflns_av_sigmaI/netI    0.0544
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            8977
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.33
_exptl_absorpt_coefficient_mu    2.286
_exptl_absorpt_correction_T_max  0.814
_exptl_absorpt_correction_T_min  0.651
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.751
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular prism'
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.001
_refine_diff_density_min         -2.226
_refine_diff_density_rms         0.158
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.08(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         2439
_refine_ls_number_restraints     270
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0531
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0584P)²+1.2096P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1108
_refine_ls_wR_factor_ref         0.1135
_reflns_number_gt                2230
_reflns_number_total             2439
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce01934b2.cif
_cod_data_source_block           poli3x
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/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 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 7219125--7219132.cif.
;
_cod_original_sg_symbol_H-M      Pca2(1)
_cod_database_code               7219130
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
I1 I 0.458910(12) 0.09400(10) 0.8599(5) 0.01825(17) Uani 1 1 d U
B1 B 0.6394(2) 0.5224(19) 0.8731(14) 0.0125(16) Uani 1 1 d U
N1 N 0.6566(2) 0.2683(19) 0.5082(9) 0.0163(14) Uani 1 1 d U
N2 N 0.7584(2) -0.272(2) 0.2599(3) 0.0120(16) Uani 1 1 d DU
H2A H 0.7829(5) -0.31(2) 0.259(9) 0.018 Uiso 1 1 d D
H2B H 0.748(2) -0.22(2) 0.184(4) 0.018 Uiso 1 1 d D
O1 O 0.65537(18) 0.6537(16) 0.9854(8) 0.0184(14) Uani 1 1 d DU
H1' H 0.6789(7) 0.61(2) 0.977(10) 0.028 Uiso 1 1 d D
O2 O 0.6636(2) 0.4946(17) 0.7628(7) 0.0162(13) Uani 1 1 d DU
H2' H 0.652(2) 0.40(2) 0.701(6) 0.024 Uiso 1 1 d D
O3 O 0.76486(18) -0.1679(15) 0.4791(7) 0.0122(13) Uani 1 1 d U
C1 C 0.59578(18) 0.4257(16) 0.8694(15) 0.0121(13) Uani 1 1 d U
C2 C 0.5789(2) 0.261(2) 0.7579(9) 0.0159(15) Uani 1 1 d U
H2 H 0.5947 0.2078 0.6838 0.019 Uiso 1 1 calc R
C3 C 0.5402(2) 0.176(2) 0.7550(10) 0.0165(15) Uani 1 1 d U
H3 H 0.5294 0.0717 0.6790 0.020 Uiso 1 1 calc R
C4 C 0.51718(17) 0.2462(17) 0.8672(14) 0.0137(13) Uani 1 1 d U
C5 C 0.5322(2) 0.405(2) 0.9746(10) 0.0159(15) Uani 1 1 d U
H5 H 0.5162 0.4567 1.0483 0.019 Uiso 1 1 calc R
C6 C 0.5715(2) 0.493(2) 0.9759(10) 0.0137(15) Uani 1 1 d U
H6 H 0.5817 0.6008 1.0519 0.016 Uiso 1 1 calc R
C7 C 0.6914(3) 0.131(2) 0.4954(10) 0.0118(16) Uani 1 1 d U
H7 H 0.7071 0.1170 0.5722 0.014 Uiso 1 1 calc R
C8 C 0.70633(19) 0.0043(16) 0.3757(11) 0.0124(14) Uani 1 1 d U
C9 C 0.6845(3) 0.058(2) 0.2625(10) 0.0128(16) Uani 1 1 d U
H9 H 0.6939 -0.0094 0.1782 0.015 Uiso 1 1 calc R
C10 C 0.6477(3) 0.217(2) 0.2743(10) 0.0158(16) Uani 1 1 d U
H10 H 0.6323 0.2553 0.1981 0.019 Uiso 1 1 calc R
C11 C 0.6353(2) 0.311(2) 0.3970(8) 0.0106(16) Uani 1 1 d U
H11 H 0.6105 0.4105 0.4049 0.013 Uiso 1 1 calc R
C12 C 0.7460(2) -0.1474(17) 0.3764(11) 0.0109(14) Uani 1 1 d U
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
I1 0.0102(2) 0.0150(2) 0.0296(3) 0.0036(4) 0.0003(5) -0.00162(19)
B1 0.015(2) 0.011(3) 0.011(3) -0.001(3) 0.005(3) 0.000(2)
N1 0.013(3) 0.022(3) 0.013(3) -0.005(3) -0.006(2) -0.001(2)
N2 0.013(3) 0.014(3) 0.009(3) -0.001(3) 0.000(3) -0.008(3)
O1 0.013(3) 0.028(3) 0.015(3) -0.007(2) 0.004(2) -0.002(2)
O2 0.010(3) 0.027(3) 0.012(3) -0.004(2) -0.001(2) -0.004(3)
O3 0.011(3) 0.017(3) 0.008(2) 0.001(2) -0.001(2) 0.003(2)
C1 0.012(2) 0.013(2) 0.011(3) 0.000(3) 0.000(2) 0.003(2)
C2 0.014(3) 0.021(3) 0.012(3) -0.003(3) 0.005(2) -0.001(3)
C3 0.015(3) 0.019(3) 0.016(3) 0.000(3) -0.002(2) -0.003(3)
C4 0.010(2) 0.013(2) 0.018(3) 0.001(3) 0.002(3) -0.001(2)
C5 0.012(2) 0.017(3) 0.018(3) -0.003(3) 0.004(2) 0.001(3)
C6 0.011(2) 0.017(3) 0.013(3) -0.002(3) 0.002(2) 0.000(3)
C7 0.011(3) 0.014(3) 0.011(3) -0.001(3) -0.004(2) -0.004(2)
C8 0.011(2) 0.017(2) 0.009(3) 0.003(3) -0.002(2) -0.003(2)
C9 0.012(3) 0.016(3) 0.010(3) 0.005(3) 0.002(2) -0.002(3)
C10 0.013(3) 0.023(3) 0.012(3) 0.001(3) 0.001(3) 0.001(3)
C11 0.008(3) 0.012(3) 0.012(3) 0.002(2) -0.001(2) 0.001(2)
C12 0.013(2) 0.015(3) 0.005(3) 0.004(3) 0.002(2) -0.002(2)
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'
B B 0.0013 0.0007 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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
O1 B1 O2 116.7(7)
O1 B1 C1 120.5(10)
O2 B1 C1 122.8(10)
C7 N1 C11 117.8(8)
C6 C1 C2 116.7(6)
C6 C1 B1 121.3(10)
C2 C1 B1 122.0(10)
C3 C2 C1 121.8(8)
C2 C3 C4 118.8(8)
C5 C4 C3 121.0(7)
C5 C4 I1 121.9(8)
C3 C4 I1 117.0(7)
C4 C5 C6 119.7(8)
C1 C6 C5 122.0(8)
N1 C7 C8 124.4(8)
C9 C8 C7 116.7(7)
C9 C8 C12 124.4(9)
C7 C8 C12 118.6(8)
C8 C9 C10 119.1(8)
C11 C10 C9 118.7(8)
N1 C11 C10 122.9(8)
O3 C12 N2 122.7(7)
O3 C12 C8 121.2(8)
N2 C12 C8 116.0(8)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
I1 C4 2.112(6)
B1 O1 1.366(14)
B1 O2 1.398(14)
B1 C1 1.564(10)
N1 C7 1.331(12)
N1 C11 1.356(10)
N2 C12 1.349(12)
O3 C12 1.229(11)
C1 C6 1.392(14)
C1 C2 1.430(14)
C2 C3 1.385(12)
C3 C4 1.415(15)
C4 C5 1.360(14)
C5 C6 1.408(11)
C7 C8 1.410(13)
C8 C9 1.387(13)
C8 C12 1.504(9)
C9 C10 1.431(13)
C10 C11 1.365(11)
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
O1 B1 C1 C6 4.7(12)
O2 B1 C1 C6 -172.4(8)
O1 B1 C1 C2 -174.3(8)
O2 B1 C1 C2 8.6(12)
C6 C1 C2 C3 0.9(13)
B1 C1 C2 C3 -180.0(8)
C1 C2 C3 C4 -1.8(13)
C2 C3 C4 C5 2.3(13)
C2 C3 C4 I1 -177.7(7)
C3 C4 C5 C6 -1.8(13)
I1 C4 C5 C6 178.2(6)
C2 C1 C6 C5 -0.4(13)
B1 C1 C6 C5 -179.5(8)
C4 C5 C6 C1 0.9(13)
C11 N1 C7 C8 -4.8(13)
N1 C7 C8 C9 6.5(12)
N1 C7 C8 C12 -179.4(7)
C7 C8 C9 C10 -3.9(11)
C12 C8 C9 C10 -177.6(7)
C8 C9 C10 C11 0.2(13)
C7 N1 C11 C10 0.6(13)
C9 C10 C11 N1 1.7(14)
C9 C8 C12 O3 175.1(7)
C7 C8 C12 O3 1.5(11)
C9 C8 C12 N2 -8.1(10)
C7 C8 C12 N2 178.3(7)
