#------------------------------------------------------------------------------
#$Date: 2018-10-05 15:19:55 +0300 (Fri, 05 Oct 2018) $
#$Revision: 211332 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/21/10/2211022.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_2211022
loop_
_publ_author_name
'Deng, Zhao-Peng'
'Gao, Shan'
'Ng, Seik Weng'
_publ_section_title
;
 Diaquabis(4-formylbenzoato-{κO})copper(II) dihydrate
;
_journal_coeditor_code           HB2163
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2906
_journal_page_last               m2907
_journal_paper_doi               10.1107/S1600536806040827
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Cu (C8 H5 O3 )2 (H2 O)2] , 2H2 O'
_chemical_formula_moiety         '(C8 H5 O3)2 (H2 O)2 Cu, 2H2 O'
_chemical_formula_sum            'C16 H18 Cu O10'
_chemical_formula_weight         433.84
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                68.69(6)
_cell_angle_beta                 83.64(6)
_cell_angle_gamma                62.63(9)
_cell_formula_units_Z            1
_cell_length_a                   7.308(5)
_cell_length_b                   7.344(5)
_cell_length_c                   9.973(9)
_cell_measurement_reflns_used    4247
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_cell_volume                     441.8(7)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku Corporation, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'X-Seed (Barbour, 2001)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID IP diffractometer'
_diffrn_measurement_method       'ω scan'
_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  0.0322
_diffrn_reflns_av_sigmaI/netI    0.0387
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4323
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         3.2
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.290
_exptl_absorpt_correction_T_max  0.801
_exptl_absorpt_correction_T_min  0.453
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.630
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             223
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.80
_refine_diff_density_min         -0.36
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.08
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     140
_refine_ls_number_reflns         1990
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.07
_refine_ls_R_factor_all          0.046
_refine_ls_R_factor_gt           0.042
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0794P)²+0.1357P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.120
_refine_ls_wR_factor_ref         0.125
_reflns_number_gt                1789
_reflns_number_total             1990
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hb2163.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'difmap and geom' was changed
to 'mixed'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_database_code               2211022
_cod_database_fobs_code          2211022
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
Cu Cu1 0.5000 0.5000 0.5000 0.0357(2) Uani d S 1
O O1 0.4026(3) 0.7493(3) 0.3203(2) 0.0428(5) Uani d . 1
O O2 0.3421(4) 0.9133(3) 0.4763(2) 0.0505(5) Uani d . 1
O O3 0.1947(4) 1.8780(4) -0.1124(2) 0.0548(6) Uani d . 1
O O1w 0.2221(3) 0.5341(3) 0.5424(2) 0.0479(5) Uani d D 1
O O2w 0.1411(3) 0.1878(3) 0.6201(2) 0.0450(5) Uani d D 1
C C1 0.3498(4) 0.9195(4) 0.3503(3) 0.0365(6) Uani d . 1
C C2 0.3051(4) 1.1297(4) 0.2266(3) 0.0357(6) Uani d . 1
C C3 0.2962(4) 1.1375(5) 0.0850(3) 0.0384(6) Uani d . 1
C C4 0.2686(5) 1.3286(5) -0.0280(3) 0.0423(6) Uani d . 1
C C5 0.2492(4) 1.5096(4) -0.0022(3) 0.0376(6) Uani d . 1
C C6 0.2559(5) 1.5023(5) 0.1398(3) 0.0418(6) Uani d . 1
C C7 0.2859(5) 1.3119(5) 0.2520(3) 0.0419(6) Uani d . 1
C C8 0.2180(5) 1.7112(5) -0.1239(3) 0.0453(7) Uani d . 1
H H11 0.195(5) 0.426(3) 0.575(3) 0.040(10) Uiso d D 1
H H12 0.133(5) 0.638(4) 0.476(3) 0.060(10) Uiso d D 1
H H21 0.199(6) 0.105(5) 0.571(3) 0.070(10) Uiso d D 1
H H22 0.154(6) 0.110(5) 0.7090(10) 0.060(10) Uiso d D 1
H H3 0.3084 1.0167 0.0672 0.046 Uiso calc R 1
H H4 0.2632 1.3354 -0.1225 0.051 Uiso calc R 1
H H6 0.2403 1.6243 0.1577 0.050 Uiso calc R 1
H H7 0.2935 1.3046 0.3464 0.050 Uiso calc R 1
H H8 0.2163 1.7097 -0.2166 0.054 Uiso calc R 1
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Cu1 0.0460(3) 0.0275(3) 0.0279(3) -0.0175(2) -0.0031(2) -0.0009(2)
O1 0.0560(10) 0.0310(10) 0.0320(10) -0.0180(10) -0.0020(10) -0.0010(10)
O2 0.081(2) 0.0370(10) 0.0280(10) -0.0280(10) -0.0030(10) -0.0020(10)
O3 0.076(2) 0.0360(10) 0.0390(10) -0.0260(10) 0.0020(10) 0.0020(10)
O1w 0.0470(10) 0.0360(10) 0.0500(10) -0.0220(10) -0.0040(10) 0.0030(10)
O2w 0.0570(10) 0.0320(10) 0.0340(10) -0.0190(10) 0.0000(10) 0.0010(10)
C1 0.0390(10) 0.0310(10) 0.0320(10) -0.0170(10) -0.0030(10) 0.0000(10)
C2 0.0390(10) 0.0310(10) 0.0290(10) -0.0150(10) -0.0010(10) -0.0010(10)
C3 0.0470(10) 0.0330(10) 0.0300(10) -0.0170(10) 0.0000(10) -0.0070(10)
C4 0.053(2) 0.040(2) 0.0250(10) -0.0180(10) 0.0000(10) -0.0040(10)
C5 0.0410(10) 0.0320(10) 0.0280(10) -0.0150(10) 0.0000(10) 0.0000(10)
C6 0.059(2) 0.0340(10) 0.0320(10) -0.0240(10) 0.0000(10) -0.0050(10)
C7 0.060(2) 0.0370(10) 0.0250(10) -0.0240(10) -0.0020(10) -0.0030(10)
C8 0.053(2) 0.040(2) 0.0310(10) -0.0210(10) 0.0000(10) 0.0010(10)
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'
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 O1 . 2_666 180 ?
O1 Cu1 O1w . . 92.4(2) n
O1 Cu1 O1w . 2_666 87.6(2) n
O1 Cu1 O1w 2_666 . 87.6(2) ?
O1 Cu1 O1w 2_666 2_666 92.4(2) ?
O1w Cu1 O1w 2_666 . 180 ?
C1 O1 Cu1 . . 107.3(2) ?
O2 C1 O1 . . 121.9(2) ?
O2 C1 C2 . . 120.7(3) ?
O1 C1 C2 . . 117.4(2) ?
C7 C2 C3 . . 120.1(2) ?
C7 C2 C1 . . 120.2(3) ?
C3 C2 C1 . . 119.6(3) ?
C4 C3 C2 . . 118.8(3) ?
C3 C4 C5 . . 120.9(3) ?
C4 C5 C6 . . 120.2(3) ?
C4 C5 C8 . . 119.9(3) ?
C6 C5 C8 . . 119.9(3) ?
C7 C6 C5 . . 118.9(3) ?
C6 C7 C2 . . 121.1(3) ?
O3 C8 C5 . . 124.7(3) ?
Cu1 O1w H11 . . 122(2) ?
Cu1 O1w H12 . . 112(3) ?
H11 O1w H12 . . 111(2) ?
H21 O2w H22 . . 110(2) ?
C4 C3 H3 . . 120.6 ?
C2 C3 H3 . . 120.6 ?
C3 C4 H4 . . 119.5 ?
C5 C4 H4 . . 119.5 ?
C7 C6 H6 . . 120.5 ?
C5 C6 H6 . . 120.5 ?
C6 C7 H7 . . 119.5 ?
C2 C7 H7 . . 119.5 ?
O3 C8 H8 . . 117.6 ?
C5 C8 H8 . . 117.6 ?
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 . 1.942(3) yes
Cu1 O1 2_666 1.942(3) ?
Cu1 O1w . 1.945(3) yes
Cu1 O1w 2_666 1.945(3) ?
C1 O1 . 1.266(4) y
C1 O2 . 1.238(4) y
O3 C8 . 1.204(4) ?
C1 C2 . 1.502(4) ?
C2 C7 . 1.393(4) ?
C2 C3 . 1.399(4) ?
C3 C4 . 1.386(4) ?
C4 C5 . 1.386(4) ?
C5 C6 . 1.403(4) ?
C5 C8 . 1.471(4) ?
C6 C7 . 1.376(4) ?
O1w H11 . 0.850(10) ?
O1w H12 . 0.840(10) ?
O2w H21 . 0.850(10) ?
O2w H22 . 0.850(10) ?
C3 H3 . 0.93 ?
C4 H4 . 0.93 ?
C6 H6 . 0.93 ?
C7 H7 . 0.93 ?
C8 H8 . 0.93 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O1w H11 O2w . 0.850(10) 1.860(10) 2.697(4) 172(3) yes
O1w H12 O2w 2_566 0.840(10) 1.94(2) 2.721(6) 154(3) yes
O2w H21 O2 1_545 0.850(10) 1.840(10) 2.681(5) 175(4) yes
O2w H22 O3 1_536 0.850(10) 1.900(10) 2.729(4) 165(3) yes
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_site_symmetry_1
_geom_torsion
O1w Cu1 O1 C1 2_666 -94.3(2)
O1w Cu1 O1 C1 . 85.7(2)
Cu1 O1 C1 O2 . -8.3(3)
Cu1 O1 C1 C2 . 169.2(2)
O2 C1 C2 C7 . 10.0(4)
O1 C1 C2 C7 . -167.5(3)
O2 C1 C2 C3 . -174.2(3)
O1 C1 C2 C3 . 8.4(4)
C7 C2 C3 C4 . 0.2(4)
C1 C2 C3 C4 . -175.7(3)
C2 C3 C4 C5 . -0.3(4)
C3 C4 C5 C6 . -0.4(4)
C3 C4 C5 C8 . -179.4(3)
C4 C5 C6 C7 . 1.2(4)
C8 C5 C6 C7 . -179.8(3)
C5 C6 C7 C2 . -1.3(5)
C3 C2 C7 C6 . 0.7(4)
C1 C2 C7 C6 . 176.5(3)
C4 C5 C8 O3 . 178.2(3)
C6 C5 C8 O3 . -0.9(5)
