#------------------------------------------------------------------------------
#$Date: 2025-08-21 14:03:24 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301848 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/33/7023323.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_7023323
loop_
_publ_author_name
'Liu, Zicheng'
'Xu, Junjie'
'Ruan, Wenqing'
'Fu, Chen'
'Zhang, Hui-Jun'
'Wen, Ting-Bin'
_publ_section_title
;
 A half-sandwich 1,2-azaborolyl ruthenium complex: synthesis,
 characterization, and evaluation of its catalytic activities.
;
_journal_issue                   33
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11976
_journal_page_last               11980
_journal_paper_doi               10.1039/c3dt51177d
_journal_volume                  42
_journal_year                    2013
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C15 H14 O7'
_chemical_formula_sum            'C15 H14 O7'
_chemical_formula_weight         306.26
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 94.023(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.1386(7)
_cell_length_b                   6.5567(5)
_cell_length_c                   11.6157(8)
_cell_measurement_reflns_used    1836
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.7645
_cell_measurement_theta_min      2.7449
_cell_volume                     694.29(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0265
_diffrn_reflns_av_sigmaI/netI    0.0469
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3444
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.74
_exptl_absorpt_coefficient_mu    0.118
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95148
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 CrysAlisPro, Oxford Diffraction Ltd.,
 Version 1.171.33.46 (release 27-08-2009 CrysAlis171 .NET)
 (compiled Aug 27 2009,17:19:36)
 Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             320
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.166
_refine_diff_density_min         -0.151
_refine_diff_density_rms         0.036
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         1489
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0331
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0317P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0632
_refine_ls_wR_factor_ref         0.0647
_reflns_number_gt                1231
_reflns_number_total             1489
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt51177d.txt
_cod_data_source_block           compound-5c
_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.

'_refine_ls_hydrogen_treatment' value 'Constr' changed
to 'constr' 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 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               7023323
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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
O1 O 0.2773(2) 0.6836(3) 0.26087(15) 0.0383(5) Uani 1 1 d .
O2 O 0.31275(19) 0.4574(3) 0.40332(13) 0.0309(4) Uani 1 1 d .
O3 O 0.3592(2) 0.1788(4) 0.51030(14) 0.0460(6) Uani 1 1 d .
O4 O 1.0450(2) 0.1957(4) 0.28829(19) 0.0623(7) Uani 1 1 d .
O5 O 0.88302(19) -0.0042(3) 0.36751(14) 0.0351(5) Uani 1 1 d .
O6 O 0.7667(2) 0.7039(4) 0.07162(18) 0.0569(7) Uani 1 1 d .
O7 O 0.97442(19) 0.5389(3) 0.12591(13) 0.0330(5) Uani 1 1 d .
C1 C 0.5420(3) 0.1030(4) 0.28268(19) 0.0235(6) Uani 1 1 d .
H1A H 0.5734 -0.0358 0.3102 0.028 Uiso 1 1 calc R
C2 C 0.6405(3) 0.2791(4) 0.32773(18) 0.0194(5) Uani 1 1 d .
H2A H 0.6338 0.3135 0.4111 0.023 Uiso 1 1 calc R
C3 C 0.7931(3) 0.2907(4) 0.28487(19) 0.0224(6) Uani 1 1 d .
C4 C 0.7601(3) 0.4483(4) 0.21296(18) 0.0242(6) Uani 1 1 d .
C5 C 0.6012(2) 0.4589(4) 0.24033(18) 0.0212(6) Uani 1 1 d .
H5A H 0.5700 0.5894 0.2758 0.025 Uiso 1 1 calc R
C6 C 0.4888(3) 0.3614(4) 0.15329(19) 0.0238(6) Uani 1 1 d .
H6A H 0.4774 0.4295 0.0762 0.029 Uiso 1 1 calc R
C7 C 0.3456(3) 0.3356(4) 0.21539(19) 0.0234(6) Uani 1 1 d .
H7A H 0.2617 0.2985 0.1593 0.028 Uiso 1 1 calc R
C8 C 0.3069(3) 0.5128(4) 0.2883(2) 0.0258(6) Uani 1 1 d .
C9 C 0.3522(3) 0.2529(4) 0.4170(2) 0.0278(6) Uani 1 1 d .
C10 C 0.3802(2) 0.1608(4) 0.30238(18) 0.0220(5) Uani 1 1 d .
H10A H 0.3135 0.0421 0.2851 0.026 Uiso 1 1 calc R
C11 C 0.5368(3) 0.1346(4) 0.15148(19) 0.0265(6) Uani 1 1 d .
H11A H 0.4631 0.0464 0.1094 0.032 Uiso 1 1 calc R
H11B H 0.6339 0.1162 0.1201 0.032 Uiso 1 1 calc R
C12 C 0.9221(3) 0.1619(5) 0.31172(19) 0.0274(6) Uani 1 1 d .
C13 C 0.9970(3) -0.1507(5) 0.3989(2) 0.0411(8) Uani 1 1 d .
H13A H 0.9551 -0.2658 0.4392 0.062 Uiso 1 1 calc R
H13B H 1.0734 -0.0857 0.4497 0.062 Uiso 1 1 calc R
H13C H 1.0398 -0.2001 0.3290 0.062 Uiso 1 1 calc R
C14 C 0.8329(3) 0.5772(4) 0.1299(2) 0.0274(6) Uani 1 1 d .
C15 C 1.0515(3) 0.6614(5) 0.0450(2) 0.0427(7) Uani 1 1 d .
H15A H 1.1551 0.6216 0.0489 0.064 Uiso 1 1 calc R
H15B H 1.0436 0.8059 0.0651 0.064 Uiso 1 1 calc R
H15C H 1.0077 0.6391 -0.0334 0.064 Uiso 1 1 calc R
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 0.0000 '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'
O O 0.0106 0.0000 '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
C8 O2 C9 110.8(2)
C12 O5 C13 117.0(2)
C14 O7 C15 115.9(2)
C2 C1 C11 102.34(19)
C2 C1 C10 107.9(2)
C11 C1 C10 98.59(19)
C3 C2 C1 117.22(19)
C3 C2 C5 85.66(17)
C1 C2 C5 103.94(18)
C4 C3 C12 135.6(2)
C4 C3 C2 94.1(2)
C12 C3 C2 130.3(2)
C3 C4 C14 138.8(2)
C3 C4 C5 94.7(2)
C14 C4 C5 126.6(2)
C4 C5 C6 116.93(19)
C4 C5 C2 85.54(18)
C6 C5 C2 103.0(2)
C5 C6 C7 106.75(17)
C5 C6 C11 103.4(2)
C7 C6 C11 98.7(2)
C8 C7 C10 104.58(18)
C8 C7 C6 114.9(2)
C10 C7 C6 104.17(19)
O1 C8 O2 119.9(2)
O1 C8 C7 129.7(2)
O2 C8 C7 110.4(2)
O3 C9 O2 119.6(2)
O3 C9 C10 130.2(3)
O2 C9 C10 110.2(2)
C9 C10 C7 104.0(2)
C9 C10 C1 116.8(2)
C7 C10 C1 103.71(18)
C1 C11 C6 96.02(19)
O4 C12 O5 123.5(3)
O4 C12 C3 126.8(3)
O5 C12 C3 109.6(2)
O6 C14 O7 124.4(2)
O6 C14 C4 122.0(2)
O7 C14 C4 113.7(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
O1 C8 1.190(3)
O2 C8 1.382(3)
O2 C9 1.395(3)
O3 C9 1.186(3)
O4 C12 1.195(3)
O5 C12 1.329(3)
O5 C13 1.445(3)
O6 C14 1.207(3)
O7 C14 1.321(3)
O7 C15 1.455(3)
C1 C2 1.533(3)
C1 C11 1.535(3)
C1 C10 1.559(3)
C2 C3 1.515(3)
C2 C5 1.581(3)
C3 C4 1.349(4)
C3 C12 1.466(4)
C4 C14 1.476(3)
C4 C5 1.510(3)
C5 C6 1.530(3)
C6 C7 1.547(3)
C6 C11 1.551(4)
C7 C8 1.495(4)
C7 C10 1.546(3)
C9 C10 1.499(3)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139160504
