#------------------------------------------------------------------------------
#$Date: 2025-08-21 12:25:49 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301846 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/72/7007280.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_7007280
loop_
_publ_author_name
'Cole, Marcus L.'
'Junk, Peter C.'
'Proctor, Kathryn M.'
'Scott, Janet L.'
'Strauss, Christopher R.'
_publ_section_title
;
 Synthesis and structural characterisation of lithium and sodium
 2,6-dibenzylphenolate complexes.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3338
_journal_page_last               3349
_journal_paper_doi               10.1039/b602706g
_journal_year                    2006
_chemical_compound_source        acetone
_chemical_formula_moiety         'C22 H22 O3'
_chemical_formula_sum            'C22 H22 O3'
_chemical_formula_weight         334.40
_chemical_melting_point          396
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.7898(2)
_cell_length_b                   10.4137(3)
_cell_length_c                   24.7155(6)
_cell_measurement_temperature    123(2)
_cell_volume                     1747.56(8)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'Nonius Collect'
_computing_data_reduction        X-Seed
_computing_molecular_graphics    'X-Seed / POV-Ray'
_computing_publication_material  'Microsoft Office 2000'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'psi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0593
_diffrn_reflns_av_sigmaI/netI    0.0627
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            13157
_diffrn_reflns_theta_full        28.09
_diffrn_reflns_theta_max         28.09
_diffrn_reflns_theta_min         3.89
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  0.9958
_exptl_absorpt_correction_T_min  0.9835
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'performed as part of the DENZO-SMN package'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular prism'
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.191
_refine_diff_density_min         -0.210
_refine_diff_density_rms         0.044
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.1(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     314
_refine_ls_number_reflns         4184
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0405
_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)+(0.0420P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0760
_refine_ls_wR_factor_ref         0.0832
_reflns_number_gt                3257
_reflns_number_total             4184
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b602706g.txt
_cod_data_source_block           COMPPOUND_HOdbpOMe
_cod_database_code               7007280
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.08699(15) 0.54638(10) 0.88363(4) 0.0224(2) Uani 1 1 d . . .
O2 O 0.29747(16) 0.74175(10) 0.83735(4) 0.0285(3) Uani 1 1 d . . .
O3 O -0.50302(16) 0.29114(10) 0.83830(4) 0.0289(3) Uani 1 1 d . . .
C1 C -0.0932(2) 0.58259(13) 0.90362(6) 0.0179(3) Uani 1 1 d . . .
C2 C -0.1372(2) 0.70965(13) 0.91774(5) 0.0191(3) Uani 1 1 d . . .
C3 C -0.3235(2) 0.73530(14) 0.93938(6) 0.0210(3) Uani 1 1 d . . .
C4 C -0.4610(2) 0.63826(14) 0.94640(6) 0.0214(3) Uani 1 1 d . . .
C5 C -0.4140(2) 0.51294(14) 0.93218(6) 0.0199(3) Uani 1 1 d . . .
C6 C -0.2291(2) 0.48313(12) 0.91077(6) 0.0173(3) Uani 1 1 d . . .
C7 C 0.0115(2) 0.81809(14) 0.91175(6) 0.0206(3) Uani 1 1 d . . .
C8 C 0.0271(2) 0.87551(13) 0.85552(6) 0.0207(3) Uani 1 1 d . . .
C9 C 0.1753(2) 0.83850(14) 0.81920(6) 0.0235(3) Uani 1 1 d . . .
C10 C 0.1942(3) 0.89622(15) 0.76880(7) 0.0292(4) Uani 1 1 d . . .
C11 C 0.0639(3) 0.99295(17) 0.75426(7) 0.0347(4) Uani 1 1 d . . .
C12 C -0.0831(3) 1.03141(16) 0.78922(7) 0.0327(4) Uani 1 1 d . . .
C13 C -0.1015(3) 0.97256(14) 0.83947(7) 0.0268(4) Uani 1 1 d . . .
C14 C 0.4751(2) 0.71526(19) 0.80813(7) 0.0299(4) Uani 1 1 d . . .
C15 C -0.1672(2) 0.34706(13) 0.89628(6) 0.0200(3) Uani 1 1 d . . .
C16 C -0.3085(2) 0.24397(12) 0.91402(6) 0.0205(3) Uani 1 1 d . . .
C17 C -0.4808(2) 0.21912(13) 0.88457(6) 0.0226(3) Uani 1 1 d . . .
C18 C -0.6141(2) 0.12661(15) 0.90199(7) 0.0296(4) Uani 1 1 d . . .
C19 C -0.5758(3) 0.05819(15) 0.94893(7) 0.0314(4) Uani 1 1 d . . .
C20 C -0.4057(3) 0.08021(14) 0.97846(7) 0.0286(4) Uani 1 1 d . . .
C21 C -0.2739(2) 0.17295(13) 0.96085(6) 0.0236(3) Uani 1 1 d . . .
C22 C -0.6954(3) 0.2969(2) 0.81527(8) 0.0378(4) Uani 1 1 d . . .
H1 H 0.153(3) 0.613(2) 0.8747(8) 0.050(6) Uiso 1 1 d . . .
H3 H -0.357(2) 0.8278(15) 0.9494(6) 0.022(4) Uiso 1 1 d . . .
H4 H -0.592(2) 0.6592(13) 0.9611(6) 0.021(4) Uiso 1 1 d . . .
H5 H -0.514(2) 0.4431(15) 0.9377(6) 0.025(4) Uiso 1 1 d . . .
H7A H 0.150(3) 0.7878(14) 0.9228(6) 0.022(4) Uiso 1 1 d . . .
H7B H -0.033(2) 0.8850(14) 0.9367(6) 0.020(4) Uiso 1 1 d . . .
H10 H 0.303(3) 0.8721(16) 0.7454(7) 0.034(5) Uiso 1 1 d . . .
H11 H 0.077(3) 1.0354(17) 0.7198(8) 0.042(5) Uiso 1 1 d . . .
H12 H -0.174(3) 1.1036(16) 0.7800(7) 0.034(5) Uiso 1 1 d . . .
H13 H -0.206(3) 1.0011(15) 0.8662(7) 0.030(4) Uiso 1 1 d . . .
H14A H 0.545(3) 0.6420(18) 0.8280(7) 0.043(5) Uiso 1 1 d . . .
H14B H 0.563(3) 0.7950(19) 0.8072(8) 0.047(5) Uiso 1 1 d . . .
H14C H 0.449(3) 0.6829(16) 0.7709(8) 0.039(5) Uiso 1 1 d . . .
H15A H -0.037(2) 0.3322(14) 0.9129(6) 0.024(4) Uiso 1 1 d . . .
H15B H -0.143(2) 0.3412(15) 0.8575(7) 0.027(4) Uiso 1 1 d . . .
H18 H -0.731(2) 0.1111(14) 0.8809(6) 0.025(4) Uiso 1 1 d . . .
H19 H -0.671(3) -0.0075(17) 0.9618(7) 0.042(5) Uiso 1 1 d . . .
H20 H -0.381(2) 0.0304(15) 1.0117(7) 0.029(4) Uiso 1 1 d . . .
H21 H -0.149(2) 0.1940(14) 0.9813(6) 0.024(4) Uiso 1 1 d . . .
H22A H -0.689(3) 0.3586(19) 0.7832(8) 0.046(5) Uiso 1 1 d . . .
H22B H -0.795(3) 0.3283(17) 0.8430(7) 0.041(5) Uiso 1 1 d . . .
H22C H -0.735(3) 0.2099(18) 0.8031(7) 0.036(5) Uiso 1 1 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'
O O 0.0106 0.0060 '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
_geom_angle_publ_flag
C9 O2 C14 118.86(12) . . ?
C17 O3 C22 117.08(13) . . ?
O1 C1 C6 115.48(12) . . ?
O1 C1 C2 122.63(13) . . ?
C6 C1 C2 121.85(12) . . ?
C3 C2 C1 117.92(13) . . ?
C3 C2 C7 119.68(13) . . ?
C1 C2 C7 122.39(13) . . ?
C4 C3 C2 121.16(14) . . ?
C3 C4 C5 119.90(14) . . ?
C4 C5 C6 120.73(14) . . ?
C5 C6 C1 118.43(12) . . ?
C5 C6 C15 122.98(12) . . ?
C1 C6 C15 118.56(12) . . ?
C8 C7 C2 115.35(12) . . ?
C13 C8 C9 117.82(14) . . ?
C13 C8 C7 120.21(14) . . ?
C9 C8 C7 121.89(13) . . ?
O2 C9 C10 123.51(15) . . ?
O2 C9 C8 115.08(13) . . ?
C10 C9 C8 121.42(15) . . ?
C11 C10 C9 119.17(17) . . ?
C12 C11 C10 120.65(16) . . ?
C11 C12 C13 119.75(16) . . ?
C12 C13 C8 121.19(16) . . ?
C16 C15 C6 114.83(12) . . ?
C21 C16 C17 118.29(13) . . ?
C21 C16 C15 120.89(14) . . ?
C17 C16 C15 120.81(13) . . ?
O3 C17 C18 124.31(14) . . ?
O3 C17 C16 115.00(12) . . ?
C18 C17 C16 120.68(15) . . ?
C19 C18 C17 119.56(16) . . ?
C20 C19 C18 120.82(15) . . ?
C19 C20 C21 119.18(16) . . ?
C20 C21 C16 121.46(16) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.3724(17) . ?
O2 C9 1.3798(18) . ?
O2 C14 1.433(2) . ?
O3 C17 1.3759(17) . ?
O3 C22 1.426(2) . ?
C1 C6 1.3983(19) . ?
C1 C2 1.401(2) . ?
C2 C3 1.399(2) . ?
C2 C7 1.522(2) . ?
C3 C4 1.387(2) . ?
C4 C5 1.389(2) . ?
C5 C6 1.397(2) . ?
C6 C15 1.5207(19) . ?
C7 C8 1.517(2) . ?
C8 C13 1.393(2) . ?
C8 C9 1.403(2) . ?
C9 C10 1.389(2) . ?
C10 C11 1.388(2) . ?
C11 C12 1.380(3) . ?
C12 C13 1.390(2) . ?
C15 C16 1.505(2) . ?
C16 C21 1.393(2) . ?
C16 C17 1.402(2) . ?
C17 C18 1.390(2) . ?
C18 C19 1.386(3) . ?
C19 C20 1.385(2) . ?
C20 C21 1.387(2) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21144437
2 PubChem 85834151
