#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/29/4512923.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_4512923
loop_
_publ_author_name
'Yahsi, Yasemin'
'Gungor, Elif'
'Kara, Hulya'
_publ_section_title
;
 Chlorometallate-Pyridinium Boronic Acid Salts for Crystal Engineering:
 Synthesis of One-, Two-, and Three-Dimensional Hydrogen Bond Networks
;
_journal_issue                   6
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2652
_journal_paper_doi               10.1021/cg501769b
_journal_volume                  15
_journal_year                    2015
_chemical_formula_sum            'C10 H14 B2 Cd Cl4 N2 O4'
_chemical_formula_weight         502.05
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.14(2)
_cell_angle_beta                 103.63(2)
_cell_angle_gamma                107.873(13)
_cell_formula_units_Z            2
_cell_length_a                   6.9892(15)
_cell_length_b                   9.0375(18)
_cell_length_c                   14.408(3)
_cell_measurement_reflns_used    5980
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.483
_cell_measurement_theta_min      2.405
_cell_volume                     828.8(3)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SHELXTL (Bruker, 2002)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    SHELXTL
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker SMART APEX 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  0.0392
_diffrn_reflns_av_sigmaI/netI    0.0501
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9029
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.40
_exptl_absorpt_coefficient_mu    1.978
_exptl_absorpt_correction_T_max  0.888
_exptl_absorpt_correction_T_min  0.789
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    2.012
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             492
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.959
_refine_diff_density_min         -0.773
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         3746
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0276
_refine_ls_R_factor_gt           0.0250
_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)+(0.0072P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0578
_refine_ls_wR_factor_ref         0.0592
_reflns_number_gt                3492
_reflns_number_total             3746
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg501769b_si_001.cif
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/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 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 4512919--4512925.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4512923
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Cd1 Cd 0.25241(2) 0.564047(18) 0.447562(10) 0.01037(6) Uani 1 1 d .
Cl1 Cl 0.16210(8) 0.56760(6) 0.61903(4) 0.01156(11) Uani 1 1 d .
Cl4 Cl 0.33347(8) 0.30115(6) 0.47486(4) 0.01157(11) Uani 1 1 d .
Cl3 Cl 0.27236(9) 0.50876(6) 0.27109(4) 0.01443(12) Uani 1 1 d .
Cl2 Cl 0.23930(9) 0.84359(6) 0.44253(4) 0.01412(12) Uani 1 1 d .
B1 B 0.7673(4) 0.6446(3) 0.14125(18) 0.0137(5) Uani 1 1 d .
O2 O 0.7605(3) 0.66650(19) 0.04922(11) 0.0179(4) Uani 1 1 d .
H2 H 0.7528 0.5826 0.0159 0.027 Uiso 1 1 calc R
O1 O 0.7580(3) 0.50139(19) 0.16616(11) 0.0174(4) Uani 1 1 d .
H1 H 0.7771 0.5079 0.2264 0.026 Uiso 1 1 calc R
O4 O 0.2400(3) 0.75953(19) -0.04588(11) 0.0201(4) Uani 1 1 d .
H4 H 0.2374 0.6776 -0.0794 0.030 Uiso 1 1 calc R
C1 C 0.7884(3) 0.7929(3) 0.21487(16) 0.0121(4) Uani 1 1 d .
C2 C 0.8436(3) 0.9442(3) 0.19121(16) 0.0137(5) Uani 1 1 d .
H2A H 0.8640 0.9565 0.1291 0.016 Uiso 1 1 calc R
N2 N 0.3450(3) 1.0229(2) 0.28011(13) 0.0126(4) Uani 1 1 d D
N1 N 0.7788(3) 0.9108(2) 0.36617(13) 0.0128(4) Uani 1 1 d D
C8 C 0.3607(4) 1.1730(3) 0.15661(17) 0.0161(5) Uani 1 1 d .
H8 H 0.3770 1.2710 0.1347 0.019 Uiso 1 1 calc R
C3 C 0.8694(3) 1.0764(3) 0.25566(16) 0.0148(5) Uani 1 1 d .
H3 H 0.9094 1.1785 0.2387 0.018 Uiso 1 1 calc R
C4 C 0.8359(3) 1.0570(3) 0.34479(16) 0.0138(5) Uani 1 1 d .
H4A H 0.8529 1.1457 0.3906 0.017 Uiso 1 1 calc R
C9 C 0.3703(3) 1.1634(3) 0.25237(16) 0.0134(5) Uani 1 1 d .
H9 H 0.3945 1.2547 0.2978 0.016 Uiso 1 1 calc R
C5 C 0.7584(3) 0.7815(3) 0.30582(15) 0.0124(4) Uani 1 1 d .
H5 H 0.7231 0.6815 0.3257 0.015 Uiso 1 1 calc R
C6 C 0.2984(3) 0.8912(3) 0.12223(16) 0.0131(5) Uani 1 1 d .
C10 C 0.3090(3) 0.8894(3) 0.21933(16) 0.0121(4) Uani 1 1 d .
H10 H 0.2907 0.7928 0.2432 0.015 Uiso 1 1 calc R
C7 C 0.3271(4) 1.0379(3) 0.09302(16) 0.0153(5) Uani 1 1 d .
H7 H 0.3233 1.0450 0.0273 0.018 Uiso 1 1 calc R
O3 O 0.2473(3) 0.59494(19) 0.07100(11) 0.0175(4) Uani 1 1 d .
H3A H 0.2422 0.5958 0.1287 0.026 Uiso 1 1 calc R
B2 B 0.2585(4) 0.7384(3) 0.04712(19) 0.0157(5) Uani 1 1 d .
H2B H 0.343(4) 1.018(3) 0.3388(13) 0.019 Uiso 1 1 d D
H1A H 0.761(4) 0.906(3) 0.4229(14) 0.019 Uiso 1 1 d D
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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
Cl2 Cd1 Cl3 95.99(3) . .
Cl2 Cd1 Cl4 169.677(19) . .
Cl3 Cd1 Cl4 87.85(3) . .
Cl2 Cd1 Cl1 92.68(2) . 2_566
Cl3 Cd1 Cl1 88.18(3) . 2_566
Cl4 Cd1 Cl1 97.03(2) . 2_566
Cl2 Cd1 Cl4 87.08(2) . 2_666
Cl3 Cd1 Cl4 95.21(3) . 2_666
Cl4 Cd1 Cl4 83.03(2) . 2_666
Cl1 Cd1 Cl4 176.605(16) 2_566 2_666
Cl2 Cd1 Cl1 90.55(3) . .
Cl3 Cd1 Cl1 168.252(19) . .
Cl4 Cd1 Cl1 87.38(2) . .
Cl1 Cd1 Cl1 81.76(3) 2_566 .
Cl4 Cd1 Cl1 94.86(3) 2_666 .
Cd1 Cl1 Cd1 98.24(3) 2_566 .
Cd1 Cl4 Cd1 96.97(2) . 2_666
O2 B1 O1 120.1(2) . .
O2 B1 C1 116.2(2) . .
O1 B1 C1 123.8(2) . .
B1 O2 H2 109.5 . .
B1 O1 H1 109.5 . .
B2 O4 H4 109.5 . .
C5 C1 C2 116.7(2) . .
C5 C1 B1 122.4(2) . .
C2 C1 B1 120.9(2) . .
C3 C2 C1 121.9(2) . .
C3 C2 H2A 119.0 . .
C1 C2 H2A 119.0 . .
C9 N2 C10 123.55(19) . .
C9 N2 H2B 117.1(18) . .
C10 N2 H2B 119.2(18) . .
C5 N1 C4 123.30(19) . .
C5 N1 H1A 121.8(18) . .
C4 N1 H1A 114.9(18) . .
C9 C8 C7 118.9(2) . .
C9 C8 H8 120.5 . .
C7 C8 H8 120.5 . .
C4 C3 C2 118.6(2) . .
C4 C3 H3 120.7 . .
C2 C3 H3 120.7 . .
N1 C4 C3 119.1(2) . .
N1 C4 H4A 120.4 . .
C3 C4 H4A 120.4 . .
N2 C9 C8 118.6(2) . .
N2 C9 H9 120.7 . .
C8 C9 H9 120.7 . .
N1 C5 C1 120.4(2) . .
N1 C5 H5 119.8 . .
C1 C5 H5 119.8 . .
C10 C6 C7 116.0(2) . .
C10 C6 B2 123.2(2) . .
C7 C6 B2 120.8(2) . .
N2 C10 C6 120.7(2) . .
N2 C10 H10 119.7 . .
C6 C10 H10 119.7 . .
C8 C7 C6 122.2(2) . .
C8 C7 H7 118.9 . .
C6 C7 H7 118.9 . .
B2 O3 H3A 109.5 . .
O4 B2 O3 120.2(2) . .
O4 B2 C6 115.3(2) . .
O3 B2 C6 124.5(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 Cl2 2.5628(7) .
Cd1 Cl3 2.5916(8) .
Cd1 Cl4 2.6476(7) .
Cd1 Cl1 2.6644(9) 2_566
Cd1 Cl4 2.6793(9) 2_666
Cd1 Cl1 2.6900(7) .
Cl1 Cd1 2.6644(9) 2_566
Cl4 Cd1 2.6793(9) 2_666
B1 O2 1.350(3) .
B1 O1 1.361(3) .
B1 C1 1.579(4) .
O2 H2 0.8400 .
O1 H1 0.8400 .
O4 B2 1.352(3) .
O4 H4 0.8400 .
C1 C5 1.383(3) .
C1 C2 1.399(3) .
C2 C3 1.383(3) .
C2 H2A 0.9500 .
N2 C9 1.338(3) .
N2 C10 1.344(3) .
N2 H2B 0.855(16) .
N1 C5 1.341(3) .
N1 C4 1.344(3) .
N1 H1A 0.857(16) .
C8 C9 1.377(3) .
C8 C7 1.381(3) .
C8 H8 0.9500 .
C3 C4 1.375(3) .
C3 H3 0.9500 .
C4 H4A 0.9500 .
C9 H9 0.9500 .
C5 H5 0.9500 .
C6 C10 1.385(3) .
C6 C7 1.397(3) .
C6 B2 1.584(4) .
C10 H10 0.9500 .
C7 H7 0.9500 .
O3 B2 1.355(3) .
O3 H3A 0.8400 .
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_4
Cl2 Cd1 Cl1 Cd1 92.62(3) . 2_566
Cl3 Cd1 Cl1 Cd1 -31.36(9) . 2_566
Cl4 Cd1 Cl1 Cd1 -97.49(3) . 2_566
Cl1 Cd1 Cl1 Cd1 0.0 2_566 2_566
Cl4 Cd1 Cl1 Cd1 179.736(16) 2_666 2_566
Cl2 Cd1 Cl4 Cd1 -16.62(10) . 2_666
Cl3 Cd1 Cl4 Cd1 95.52(3) . 2_666
Cl1 Cd1 Cl4 Cd1 -176.580(16) 2_566 2_666
Cl4 Cd1 Cl4 Cd1 0.0 2_666 2_666
Cl1 Cd1 Cl4 Cd1 -95.22(3) . 2_666
O2 B1 C1 C5 167.7(2) . .
O1 B1 C1 C5 -12.9(4) . .
O2 B1 C1 C2 -13.8(3) . .
O1 B1 C1 C2 165.6(2) . .
C5 C1 C2 C3 0.7(3) . .
B1 C1 C2 C3 -177.9(2) . .
C1 C2 C3 C4 -1.1(3) . .
C5 N1 C4 C3 2.1(3) . .
C2 C3 C4 N1 -0.2(3) . .
C10 N2 C9 C8 -0.4(3) . .
C7 C8 C9 N2 -0.5(3) . .
C4 N1 C5 C1 -2.6(3) . .
C2 C1 C5 N1 1.1(3) . .
B1 C1 C5 N1 179.7(2) . .
C9 N2 C10 C6 0.7(3) . .
C7 C6 C10 N2 0.0(3) . .
B2 C6 C10 N2 179.5(2) . .
C9 C8 C7 C6 1.3(3) . .
C10 C6 C7 C8 -1.0(3) . .
B2 C6 C7 C8 179.5(2) . .
C10 C6 B2 O4 176.1(2) . .
C7 C6 B2 O4 -4.5(3) . .
C10 C6 B2 O3 -5.4(4) . .
C7 C6 B2 O3 174.0(2) . .
