#------------------------------------------------------------------------------
#$Date: 2025-08-21 02:19:08 +0200 (Thu, 21 Aug 2025) $
#$Revision: 301842 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/4/50/17/4501716.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_4501716
loop_
_publ_author_name
'Campos-Gaxiola, Jos\'e J.'
'Vega-Paz, Araceli'
'Rom\'an-Bravo, Perla'
'H\"opfl, Herbert'
'S\'anchez-V\'azquez, Mario'
_publ_section_title
;
 Pyridineboronic Acids as Useful Building Blocks in Combination with
 Perchloroplatinate(II) and -(IV) Salts: 1D, 2D, and 3D Hydrogen-Bonded
 Networks Containing X-H&#x00B7;&#x00B7;&#x00B7;Cl2Pt&#x2212;(X = C, N+),
 B(OH)2&#x00B7;&#x00B7;&#x00B7;Cl2Pt&#x2212;, and
 B(OH)2&#x00B7;&#x00B7;&#x00B7;(HO)2B Synthons
;
_journal_issue                   7
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              3182
_journal_paper_doi               10.1021/cg100325c
_journal_volume                  10
_journal_year                    2010
_chemical_formula_moiety         'C5 H7 B N O2, Cl'
_chemical_formula_sum            'C5 H7 B Cl N O2'
_chemical_formula_weight         159.38
_space_group_IT_number           7
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.132(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.1958(9)
_cell_length_b                   5.3278(8)
_cell_length_c                   11.3566(16)
_cell_measurement_reflns_used    1625
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.32
_cell_measurement_theta_min      3.40
_cell_volume                     361.88(9)
_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      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0230
_diffrn_reflns_av_sigmaI/netI    0.0346
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2472
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.41
_exptl_absorpt_coefficient_mu    0.459
_exptl_absorpt_correction_T_max  0.9686
_exptl_absorpt_correction_T_min  0.7962
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             164
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.143
_refine_diff_density_min         -0.198
_refine_diff_density_rms         0.048
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.05(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         1205
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0327
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0479P)^2^+0.0607P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0808
_refine_ls_wR_factor_ref         0.0813
_reflns_number_gt                1175
_reflns_number_total             1205
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg100325c_si_001.cif
_cod_data_source_block           12ppchm
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      Pc
_cod_database_code               4501716
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cl1 Cl 0.64868(12) 0.81178(11) 0.56618(8) 0.0346(2) Uani 1 1 d .
B1 B 0.3761(6) 1.2384(8) 0.3601(4) 0.0306(7) Uani 1 1 d .
N1 N -0.0797(4) 0.6255(5) 0.2157(2) 0.0344(6) Uani 1 1 d D
H10 H -0.171(5) 0.509(5) 0.188(3) 0.052 Uiso 1 1 d D
O1 O 0.5460(3) 1.3063(4) 0.31358(18) 0.0459(6) Uani 1 1 d D
H1' H 0.555(7) 1.236(6) 0.2488(18) 0.069 Uiso 1 1 d D
O2 O 0.3283(4) 1.3680(5) 0.4522(2) 0.0372(5) Uani 1 1 d D
H2' H 0.421(5) 1.485(5) 0.475(3) 0.056 Uiso 1 1 d D
C1 C 0.0796(6) 0.6814(5) 0.1605(3) 0.0370(7) Uani 1 1 d .
H1 H 0.0906 0.5913 0.0921 0.044 Uiso 1 1 calc R
C2 C 0.2264(4) 0.8713(6) 0.2046(3) 0.0346(7) Uani 1 1 d .
H2 H 0.3389 0.9078 0.1667 0.042 Uiso 1 1 calc R
C3 C 0.2098(4) 1.0118(5) 0.3060(3) 0.0286(6) Uani 1 1 d .
C4 C 0.0398(4) 0.9437(6) 0.3596(3) 0.0344(7) Uani 1 1 d .
H4 H 0.0235 1.0313 0.4276 0.041 Uiso 1 1 calc R
C5 C -0.1044(6) 0.7496(6) 0.3138(3) 0.0366(7) Uani 1 1 d .
H5 H -0.2169 0.7055 0.3504 0.044 Uiso 1 1 calc R
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
Cl1 0.0384(4) 0.0335(3) 0.0315(4) 0.0000(3) 0.0086(2) 0.0021(4)
B1 0.0292(15) 0.0322(17) 0.0315(18) 0.0033(13) 0.0100(13) -0.0028(12)
N1 0.0339(13) 0.0329(15) 0.0337(15) -0.0001(12) 0.0041(12) -0.0085(10)
O1 0.0476(12) 0.0466(14) 0.0515(15) -0.0136(10) 0.0274(11) -0.0192(10)
O2 0.0405(13) 0.0339(12) 0.0406(13) -0.0096(9) 0.0166(11) -0.0102(9)
C1 0.0443(18) 0.0357(17) 0.0326(18) -0.0039(12) 0.0129(15) -0.0051(13)
C2 0.0357(15) 0.0382(15) 0.0346(16) 0.0012(12) 0.0174(13) -0.0050(12)
C3 0.0284(14) 0.0300(13) 0.0265(14) 0.0030(11) 0.0057(12) -0.0018(13)
C4 0.0371(15) 0.0371(16) 0.0307(15) -0.0028(12) 0.0121(13) -0.0004(13)
C5 0.0349(15) 0.0442(19) 0.0334(18) 0.0013(14) 0.0137(13) -0.0055(13)
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
O1 B1 O2 121.3(3)
O1 B1 C3 122.9(3)
O2 B1 C3 115.7(3)
C1 N1 C5 122.7(3)
N1 C1 C2 119.8(3)
C1 C2 C3 120.9(3)
C4 C3 C2 116.5(2)
C4 C3 B1 120.7(2)
C2 C3 B1 122.8(2)
C5 C4 C3 121.3(3)
N1 C5 C4 118.8(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
B1 O1 1.345(4)
B1 O2 1.349(5)
B1 C3 1.602(5)
N1 C1 1.334(4)
N1 C5 1.339(4)
C1 C2 1.365(4)
C2 C3 1.399(4)
C3 C4 1.395(4)
C4 C5 1.377(5)
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 N1 C1 C2 0.4(5)
N1 C1 C2 C3 -1.2(5)
C1 C2 C3 C4 1.2(4)
C1 C2 C3 B1 -179.2(3)
O1 B1 C3 C4 178.2(3)
O2 B1 C3 C4 -5.3(4)
O1 B1 C3 C2 -1.4(5)
O2 B1 C3 C2 175.1(3)
C2 C3 C4 C5 -0.5(4)
B1 C3 C4 C5 179.9(3)
C1 N1 C5 C4 0.3(5)
C3 C4 C5 N1 -0.2(5)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21390585
2 PubChem 129859065
