#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/47/2204721.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_2204721
loop_
_publ_author_name
'Dai-Xi Li'
'Duan-Jun Xu'
'Yuan-Zhi Xu'
_publ_section_title
;catena-Poly[[[diaquacobalt(II)]-μ-tartrato-κ⁴O,O':O'',O''']
 monohydrate]
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1982
_journal_page_last               m1984
_journal_paper_doi               10.1107/S1600536804030806
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Co (C4 H4 O6) (H2 O)2], H2 O'
_chemical_formula_moiety         'C4 H8 Co O8, H2 O'
_chemical_formula_sum            'C4 H10 Co O9'
_chemical_formula_weight         261.05
_chemical_name_systematic
;
catena-Poly[[[diaquacobalt(II)]-μ-tartarato-κ⁴O,O':O'',O'''] monohydrate]
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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            8
_cell_length_a                   10.0472(4)
_cell_length_b                   11.3090(5)
_cell_length_c                   14.9321(5)
_cell_measurement_reflns_used    12622
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      3.0
_cell_volume                     1696.64(12)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and XP (Siemens, 1994)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_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  0.028
_diffrn_reflns_av_sigmaI/netI    0.012
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14995
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.7
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.053
_exptl_absorpt_correction_T_max  0.812
_exptl_absorpt_correction_T_min  0.514
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.044
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.42
_refine_diff_density_min         -0.52
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         1947
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.138
_refine_ls_R_factor_all          0.035
_refine_ls_R_factor_gt           0.030
_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)+(0.0333P)²+1.8309P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.072
_refine_ls_wR_factor_ref         0.074
_reflns_number_gt                1766
_reflns_number_total             1947
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            is6017.cif
_cod_data_source_block           I
_cod_database_code               2204721
_cod_database_fobs_code          2204721
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'
'-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_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_type_symbol
Co 0.14327(3) 0.34301(2) 0.612022(19) 0.01844(10) Uani d . 1 Co
O1 0.33163(15) 0.26714(14) 0.58471(10) 0.0236(3) Uani d . 1 O
O2 0.51179(15) 0.18595(15) 0.64565(10) 0.0235(3) Uani d . 1 O
O3 0.18320(15) 0.22823(14) 0.72076(10) 0.0227(3) Uani d . 1 O
H3A 0.1337 0.2130 0.7626 0.060 Uiso d R 1 H
O4 0.25331(14) -0.00534(13) 0.65798(10) 0.0203(3) Uani d . 1 O
H4A 0.1666 -0.0035 0.6618 0.060 Uiso d R 1 H
O5 0.48856(15) -0.08290(14) 0.70184(11) 0.0236(3) Uani d . 1 O
O6 0.49597(15) 0.01870(14) 0.82963(10) 0.0243(3) Uani d . 1 O
O7 0.01426(19) 0.21180(15) 0.56158(12) 0.0346(4) Uani d . 1 O
H7A 0.0001 0.1535 0.5941 0.060 Uiso d R 1 H
H7B -0.0407 0.2180 0.5175 0.060 Uiso d R 1 H
O8 0.1351(2) 0.41923(19) 0.49124(13) 0.0492(6) Uani d . 1 O
H8A 0.1825 0.4708 0.4655 0.060 Uiso d R 1 H
H8B 0.0965 0.3958 0.4421 0.060 Uiso d R 1 H
C1 0.3916(2) 0.21470(17) 0.64735(14) 0.0170(4) Uani d . 1 C
C2 0.3123(2) 0.18003(18) 0.73065(13) 0.0168(4) Uani d . 1 C
H2 0.3549 0.2129 0.7842 0.020 Uiso calc R 1 H
C3 0.3049(2) 0.04408(17) 0.73822(13) 0.0169(4) Uani d . 1 C
H3 0.2449 0.0238 0.7876 0.020 Uiso calc R 1 H
C4 0.44127(19) -0.01056(17) 0.75708(14) 0.0177(4) Uani d . 1 C
O1W 0.2695(3) 0.6095(2) 0.43282(17) 0.0684(8) Uani d . 1 O
H1A 0.3415 0.6408 0.4396 0.060 Uiso d R 1 H
H1B 0.2308 0.6509 0.4817 0.060 Uiso d R 1 H
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'
Co Co 0.3494 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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O8 Co O5 . 7_665 112.64(9)
O8 Co O7 . . 87.48(7)
O5 Co O7 7_665 . 97.08(7)
O8 Co O3 . . 164.43(8)
O5 Co O3 7_665 . 82.65(6)
O7 Co O3 . . 87.65(7)
O8 Co O1 . . 92.15(8)
O5 Co O1 7_665 . 149.73(6)
O7 Co O1 . . 101.27(7)
O3 Co O1 . . 74.33(6)
O8 Co O4 . 7_665 87.90(7)
O5 Co O4 7_665 7_665 77.03(6)
O7 Co O4 . 7_665 170.45(7)
O3 Co O4 . 7_665 98.91(6)
O1 Co O4 . 7_665 87.25(6)
C1 O1 Co . . 118.36(13)
C2 O3 Co . . 119.34(12)
C2 O3 H3A . . 113.4
Co O3 H3A . . 126.9
C3 O4 Co . 7_655 114.38(12)
C3 O4 H4A . . 107.4
Co O4 H4A 7_655 . 121.9
C4 O5 Co . 7_655 116.68(13)
Co O7 H7A . . 117.1
Co O7 H7B . . 127.6
H7A O7 H7B . . 113.6
Co O8 H8A . . 133.2
Co O8 H8B . . 130.3
H8A O8 H8B . . 94.5
O2 C1 O1 . . 124.7(2)
O2 C1 C2 . . 116.96(18)
O1 C1 C2 . . 118.36(18)
O3 C2 C1 . . 107.12(16)
O3 C2 C3 . . 110.31(17)
C1 C2 C3 . . 109.89(16)
O3 C2 H2 . . 109.8
C1 C2 H2 . . 109.8
C3 C2 H2 . . 109.8
O4 C3 C4 . . 108.86(16)
O4 C3 C2 . . 110.36(16)
C4 C3 C2 . . 111.88(17)
O4 C3 H3 . . 108.6
C4 C3 H3 . . 108.6
C2 C3 H3 . . 108.6
O5 C4 O6 . . 124.86(19)
O5 C4 C3 . . 118.78(18)
O6 C4 C3 . . 116.32(18)
H1A O1W H1B . . 93.2
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
Co O1 . 2.1176(16) y
Co O3 . 2.1171(15) y
Co O4 7_665 2.1195(15) y
Co O5 7_665 2.0628(16) y
Co O7 . 2.1093(17) y
Co O8 . 2.0007(19) y
O1 C1 . 1.261(3) ?
O2 C1 . 1.251(3) ?
O3 C2 . 1.415(2) ?
O3 H3A . 0.8164 ?
O4 C3 . 1.420(2) ?
O4 H4A . 0.8737 ?
O5 C4 . 1.255(3) ?
O6 C4 . 1.259(3) ?
O7 H7A . 0.8316 ?
O7 H7B . 0.8621 ?
O8 H8A . 0.8450 ?
O8 H8B . 0.8712 ?
C1 C2 . 1.528(3) ?
C2 C3 . 1.543(3) ?
C2 H2 . 0.9800 ?
C3 C4 . 1.529(3) ?
C3 H3 . 0.9800 ?
O1W H1A . 0.8108 ?
O1W H1B . 0.9506 ?
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 H1A O7 7_665 0.81 2.46 3.123(3) 139 y
O1W H1B O1 7_665 0.95 2.12 3.059(3) 170 y
O3 H3A O2 6_557 0.82 1.86 2.678(2) 176 y
O4 H4A O6 6_557 0.87 1.74 2.606(2) 173 y
O7 H7A O6 6_557 0.83 1.90 2.728(2) 171 y
O7 H7B O1 3_456 0.86 2.00 2.863(2) 180 y
O8 H8A O1W . 0.85 1.86 2.686(3) 165 y
O8 H8B O2 3_456 0.87 1.82 2.670(3) 166 y
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
O8 Co O1 C1 . 173.14(16)
O5 Co O1 C1 7_665 27.2(2)
O7 Co O1 C1 . -99.00(16)
O3 Co O1 C1 . -14.70(15)
O4 Co O1 C1 7_665 85.35(16)
O8 Co O3 C2 . 41.8(3)
O5 Co O3 C2 7_665 -148.87(15)
O7 Co O3 C2 . 113.68(15)
O1 Co O3 C2 . 11.28(14)
O4 Co O3 C2 7_665 -73.30(15)
Co O1 C1 O2 . -165.87(16)
Co O1 C1 C2 . 16.0(2)
Co O3 C2 C1 . -7.0(2)
Co O3 C2 C3 . -126.62(14)
O2 C1 C2 O3 . 175.97(18)
O1 C1 C2 O3 . -5.7(2)
O2 C1 C2 C3 . -64.2(2)
O1 C1 C2 C3 . 114.1(2)
Co O4 C3 C4 7_655 12.93(19)
Co O4 C3 C2 7_655 136.08(13)
O3 C2 C3 O4 . 63.5(2)
C1 C2 C3 O4 . -54.4(2)
O3 C2 C3 C4 . -175.09(16)
C1 C2 C3 C4 . 67.0(2)
Co O5 C4 O6 7_655 160.20(16)
Co O5 C4 C3 7_655 -17.4(2)
O4 C3 C4 O5 . 2.5(2)
C2 C3 C4 O5 . -119.7(2)
O4 C3 C4 O6 . -175.34(17)
C2 C3 C4 O6 . 62.4(2)
