#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/33/2223377.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2223377
loop_
_publ_author_name
'Mao, Guo-Zhu'
'Nong, Xiu-Lian'
'Zhang, Shu Hua'
_publ_section_title
;
 Bis(2-methoxyphenolato-κ²O,O')copper(II)
;
_journal_coeditor_code           GW2068
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1208
_journal_paper_doi               10.1107/S160053680903582X
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Cu (C7 H7 O2)2]'
_chemical_formula_moiety         'C16 H14 Cu O4'
_chemical_formula_sum            'C16 H14 Cu O4'
_chemical_formula_weight         333.82
_chemical_name_systematic
;
Bis(2-methoxyphenolato-κ²O,O')copper(II)
;
_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                102.83(3)
_cell_angle_beta                 103.93(3)
_cell_angle_gamma                111.20(3)
_cell_formula_units_Z            3
_cell_length_a                   9.5190(19)
_cell_length_b                   11.540(2)
_cell_length_c                   12.488(3)
_cell_measurement_reflns_used    4216
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.25
_cell_measurement_theta_min      3.09
_cell_volume                     1166.7(6)
_computing_cell_refinement       'XSCANS (Bruker, 1997)'
_computing_data_collection       'XSCANS (Bruker, 1997)'
_computing_data_reduction        'SHELXTL (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       ω
_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  0.0371
_diffrn_reflns_av_sigmaI/netI    0.0585
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6930
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         3.09
_exptl_absorpt_coefficient_mu    1.415
_exptl_absorpt_correction_T_max  0.857
_exptl_absorpt_correction_T_min  0.656
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             513
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.699
_refine_diff_density_min         -0.628
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.932
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         4164
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.938
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0514
_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)+(0.0653P)²+1.5P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1192
_refine_ls_wR_factor_ref         0.1293
_reflns_number_gt                3466
_reflns_number_total             4164
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            gw2068.cif
_cod_data_source_block           I
_cod_database_code               2223377
_cod_database_fobs_code          2223377
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu Cu1 0.52201(5) 0.70662(4) 0.76824(4) 0.03605(16) Uani d U 1 . .
Cu Cu2 0.5000 1.0000 0.5000 0.03477(19) Uani d S 1 . .
C C1 0.1962(4) 0.5274(4) 0.7391(3) 0.0393(9) Uani d . 1 . .
C C2 0.0931(5) 0.4117(4) 0.7551(4) 0.0544(11) Uani d . 1 . .
H H2 0.1388 0.3665 0.7934 0.065 Uiso calc R 1 . .
C C3 -0.0719(6) 0.3655(5) 0.7154(5) 0.0700(14) Uani d . 1 . .
H H3 -0.1355 0.2901 0.7273 0.084 Uiso calc R 1 . .
C C4 -0.1437(6) 0.4304(6) 0.6579(5) 0.0746(15) Uani d . 1 . .
H H4 -0.2552 0.3979 0.6298 0.090 Uiso calc R 1 . .
C C5 -0.0486(5) 0.5435(5) 0.6426(4) 0.0628(13) Uani d . 1 . .
H H5 -0.0982 0.5867 0.6046 0.075 Uiso calc R 1 . .
C C6 0.1233(4) 0.5970(4) 0.6827(3) 0.0418(9) Uani d . 1 . .
C C7 0.2162(4) 0.7193(4) 0.6650(3) 0.0419(9) Uani d U 1 . .
C C8 0.1304(5) 0.7895(5) 0.6067(4) 0.0573(12) Uani d . 1 . .
H H8A 0.2086 0.8694 0.6053 0.086 Uiso calc R 1 . .
H H8B 0.0672 0.8107 0.6502 0.086 Uiso calc R 1 . .
H H8C 0.0613 0.7328 0.5278 0.086 Uiso calc R 1 . .
C C9 0.8449(4) 0.8867(4) 0.7933(4) 0.0414(9) Uani d . 1 . .
C C10 0.9435(5) 1.0056(4) 0.7786(4) 0.0559(11) Uani d . 1 . .
H H10 0.8951 1.0450 0.7342 0.067 Uiso calc R 1 . .
C C11 1.1084(6) 1.0620(5) 0.8293(5) 0.0699(14) Uani d . 1 . .
H H11 1.1699 1.1386 0.8180 0.084 Uiso calc R 1 . .
C C12 1.1844(5) 1.0075(5) 0.8966(5) 0.0727(15) Uani d . 1 . .
H H12 1.2960 1.0477 0.9315 0.087 Uiso calc R 1 . .
C C13 1.0938(5) 0.8930(5) 0.9118(4) 0.0605(12) Uani d . 1 . .
H H13 1.1464 0.8563 0.9565 0.073 Uiso calc R 1 . .
C C14 0.9226(4) 0.8284(4) 0.8617(3) 0.0410(9) Uani d . 1 . .
C C15 0.8344(4) 0.7091(4) 0.8844(3) 0.0425(9) Uani d . 1 . .
C C16 0.9244(6) 0.6458(5) 0.9492(5) 0.0648(13) Uani d . 1 . .
H H16A 0.8485 0.5657 0.9520 0.097 Uiso calc R 1 . .
H H16B 0.9902 0.7058 1.0277 0.097 Uiso calc R 1 . .
H H16C 0.9915 0.6259 0.9089 0.097 Uiso calc R 1 . .
C C17 0.4664(4) 0.8676(4) 0.2612(3) 0.0362(8) Uani d . 1 . .
C C18 0.4051(5) 0.8508(4) 0.1408(3) 0.0453(9) Uani d . 1 . .
H H18 0.3634 0.9074 0.1197 0.054 Uiso calc R 1 . .
C C19 0.4051(5) 0.7535(4) 0.0537(4) 0.0472(10) Uani d . 1 . .
H H19 0.3619 0.7437 -0.0247 0.057 Uiso calc R 1 . .
C C20 0.4707(5) 0.6694(4) 0.0840(4) 0.0465(10) Uani d . 1 . .
H H20 0.4724 0.6042 0.0259 0.056 Uiso calc R 1 . .
C C21 0.5329(4) 0.6839(4) 0.2007(4) 0.0423(9) Uani d . 1 . .
H H21 0.5776 0.6283 0.2197 0.051 Uiso calc R 1 . .
C C22 0.5311(4) 0.7810(3) 0.2934(3) 0.0336(8) Uani d . 1 . .
C C23 0.5920(4) 0.7872(4) 0.4156(3) 0.0378(8) Uani d U 1 . .
C C24 0.6642(7) 0.6950(5) 0.4440(4) 0.0690(14) Uani d . 1 . .
H H24A 0.6945 0.7098 0.5267 0.104 Uiso calc R 1 . .
H H24B 0.7576 0.7121 0.4218 0.104 Uiso calc R 1 . .
H H24C 0.5861 0.6049 0.4013 0.104 Uiso calc R 1 . .
O O1 0.3522(3) 0.5619(2) 0.7790(2) 0.0421(6) Uani d . 1 . .
O O2 0.3737(4) 0.7706(3) 0.6987(3) 0.0619(8) Uani d U 1 . .
O O3 0.6876(3) 0.8377(3) 0.7402(3) 0.0506(7) Uani d . 1 . .
O O4 0.6767(4) 0.6530(3) 0.8491(3) 0.0633(9) Uani d U 1 . .
O O5 0.4601(4) 0.9650(3) 0.3363(2) 0.0488(7) Uani d . 1 . .
O O6 0.5830(4) 0.8684(3) 0.5029(3) 0.0571(8) Uani d U 1 . .
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'
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'
Cu Cu 0.3201 1.2651 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Cu1 O3 . . 173.38(12) ?
O1 Cu1 O2 . . 91.92(12) ?
O3 Cu1 O2 . . 88.35(12) ?
O1 Cu1 O4 . . 89.17(12) ?
O3 Cu1 O4 . . 91.05(12) ?
O2 Cu1 O4 . . 175.72(15) ?
O5 Cu2 O5 2_676 . 180.0000(10) ?
O5 Cu2 O6 2_676 2_676 92.29(12) ?
O5 Cu2 O6 . 2_676 87.71(12) ?
O5 Cu2 O6 2_676 . 87.71(12) ?
O5 Cu2 O6 . . 92.29(12) ?
O6 Cu2 O6 2_676 . 180.0000(10) ?
O1 C1 C6 . . 125.1(3) ?
O1 C1 C2 . . 116.9(4) ?
C6 C1 C2 . . 118.0(3) ?
C3 C2 C1 . . 121.9(4) ?
C3 C2 H2 . . 119.1 ?
C1 C2 H2 . . 119.1 ?
C2 C3 C4 . . 120.5(5) ?
C2 C3 H3 . . 119.8 ?
C4 C3 H3 . . 119.8 ?
C3 C4 C5 . . 119.5(4) ?
C3 C4 H4 . . 120.3 ?
C5 C4 H4 . . 120.3 ?
C4 C5 C6 . . 122.7(5) ?
C4 C5 H5 . . 118.7 ?
C6 C5 H5 . . 118.7 ?
C1 C6 C5 . . 117.5(4) ?
C1 C6 C7 . . 123.1(3) ?
C5 C6 C7 . . 119.4(4) ?
O2 C7 C6 . . 121.4(3) ?
O2 C7 C8 . . 118.5(4) ?
C6 C7 C8 . . 120.1(3) ?
C7 C8 H8A . . 109.5 ?
C7 C8 H8B . . 109.5 ?
H8A C8 H8B . . 109.5 ?
C7 C8 H8C . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
O3 C9 C14 . . 124.7(3) ?
O3 C9 C10 . . 117.0(4) ?
C14 C9 C10 . . 118.3(4) ?
C11 C10 C9 . . 120.8(4) ?
C11 C10 H10 . . 119.6 ?
C9 C10 H10 . . 119.6 ?
C10 C11 C12 . . 121.3(4) ?
C10 C11 H11 . . 119.3 ?
C12 C11 H11 . . 119.3 ?
C11 C12 C13 . . 119.4(4) ?
C11 C12 H12 . . 120.3 ?
C13 C12 H12 . . 120.3 ?
C12 C13 C14 . . 122.6(4) ?
C12 C13 H13 . . 118.7 ?
C14 C13 H13 . . 118.7 ?
C13 C14 C9 . . 117.6(4) ?
C13 C14 C15 . . 119.4(4) ?
C9 C14 C15 . . 123.0(3) ?
O4 C15 C14 . . 121.6(3) ?
O4 C15 C16 . . 118.1(4) ?
C14 C15 C16 . . 120.3(3) ?
C15 C16 H16A . . 109.5 ?
C15 C16 H16B . . 109.5 ?
H16A C16 H16B . . 109.5 ?
C15 C16 H16C . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 109.5 ?
O5 C17 C18 . . 116.4(3) ?
O5 C17 C22 . . 124.8(3) ?
C18 C17 C22 . . 118.8(3) ?
C19 C18 C17 . . 122.2(4) ?
C19 C18 H18 . . 118.9 ?
C17 C18 H18 . . 118.9 ?
C18 C19 C20 . . 119.6(4) ?
C18 C19 H19 . . 120.2 ?
C20 C19 H19 . . 120.2 ?
C21 C20 C19 . . 119.7(4) ?
C21 C20 H20 . . 120.2 ?
C19 C20 H20 . . 120.2 ?
C20 C21 C22 . . 122.5(4) ?
C20 C21 H21 . . 118.7 ?
C22 C21 H21 . . 118.7 ?
C17 C22 C21 . . 117.2(3) ?
C17 C22 C23 . . 122.9(3) ?
C21 C22 C23 . . 119.9(3) ?
O6 C23 C22 . . 122.3(3) ?
O6 C23 C24 . . 117.6(4) ?
C22 C23 C24 . . 120.1(3) ?
C23 C24 H24A . . 109.5 ?
C23 C24 H24B . . 109.5 ?
H24A C24 H24B . . 109.5 ?
C23 C24 H24C . . 109.5 ?
H24A C24 H24C . . 109.5 ?
H24B C24 H24C . . 109.5 ?
C1 O1 Cu1 . . 127.9(2) ?
C7 O2 Cu1 . . 130.4(3) ?
C9 O3 Cu1 . . 127.4(2) ?
C15 O4 Cu1 . . 130.0(3) ?
C17 O5 Cu2 . . 127.9(2) ?
C23 O6 Cu2 . . 129.0(3) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 O1 . 1.916(3) ?
Cu1 O3 . 1.916(3) ?
Cu1 O2 . 1.934(3) ?
Cu1 O4 . 1.947(3) ?
Cu2 O5 2_676 1.906(3) ?
Cu2 O5 . 1.906(3) ?
Cu2 O6 2_676 1.952(3) ?
Cu2 O6 . 1.952(3) ?
C1 O1 . 1.319(4) ?
C1 C6 . 1.430(5) ?
C1 C2 . 1.432(6) ?
C2 C3 . 1.379(6) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.384(7) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.378(7) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.431(5) ?
C5 H5 . 0.9300 ?
C6 C7 . 1.467(6) ?
C7 O2 . 1.311(5) ?
C7 C8 . 1.519(5) ?
C8 H8A . 0.9600 ?
C8 H8B . 0.9600 ?
C8 H8C . 0.9600 ?
C9 O3 . 1.321(4) ?
C9 C14 . 1.428(5) ?
C9 C10 . 1.436(6) ?
C10 C11 . 1.374(7) ?
C10 H10 . 0.9300 ?
C11 C12 . 1.378(7) ?
C11 H11 . 0.9300 ?
C12 C13 . 1.375(7) ?
C12 H12 . 0.9300 ?
C13 C14 . 1.423(5) ?
C13 H13 . 0.9300 ?
C14 C15 . 1.460(6) ?
C15 O4 . 1.311(5) ?
C15 C16 . 1.518(5) ?
C16 H16A . 0.9600 ?
C16 H16B . 0.9600 ?
C16 H16C . 0.9600 ?
C17 O5 . 1.325(4) ?
C17 C18 . 1.417(5) ?
C17 C22 . 1.429(5) ?
C18 C19 . 1.380(6) ?
C18 H18 . 0.9300 ?
C19 C20 . 1.401(6) ?
C19 H19 . 0.9300 ?
C20 C21 . 1.380(6) ?
C20 H20 . 0.9300 ?
C21 C22 . 1.430(5) ?
C21 H21 . 0.9300 ?
C22 C23 . 1.471(5) ?
C23 O6 . 1.313(5) ?
C23 C24 . 1.520(5) ?
C24 H24A . 0.9600 ?
C24 H24B . 0.9600 ?
C24 H24C . 0.9600 ?
