#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/96/2209643.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_2209643
loop_
_publ_author_name
'Da-Qi Wang'
_publ_section_title
;
 Poly[diaqua-di-μ-malonato-cobalt(II)disodium(I)]
;
_journal_coeditor_code           SA2007
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1530
_journal_page_last               m1532
_journal_paper_doi               10.1107/S1600536806021416
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Co Na2 (C3 H2 O4)2 (H2 O)2]'
_chemical_formula_moiety         'C6 H8 Co Na2 O10'
_chemical_formula_sum            'C6 H8 Co Na2 O10'
_chemical_formula_weight         345.03
_chemical_name_systematic
;
poly[diaquadisodium(di-μ-malonato)cobalt(II)]
;
_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            4
_cell_length_a                   6.7815(16)
_cell_length_b                   9.348(2)
_cell_length_c                   16.509(4)
_cell_measurement_reflns_used    1600
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.86
_cell_measurement_theta_min      2.46
_cell_volume                     1046.6(4)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'φ and ω scans'
_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  0.0377
_diffrn_reflns_av_sigmaI/netI    0.0272
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4916
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.47
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.774
_exptl_absorpt_correction_T_max  0.8288
_exptl_absorpt_correction_T_min  0.7407
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    2.190
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             692
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.352
_refine_diff_density_min         -0.346
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     88
_refine_ls_number_reflns         921
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0276
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0605P)²+0.1861P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0752
_refine_ls_wR_factor_ref         0.0913
_reflns_number_gt                682
_reflns_number_total             921
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            sa2007.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-P2ac2ab '
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               2209643
_cod_database_fobs_code          2209643
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, 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
Co Co1 0.0000 1.0000 0.0000 0.0164(2) Uani d S 1
Na Na1 -0.00144(17) 1.13140(14) 0.20174(8) 0.0265(4) Uani d . 1
O O1 0.1143(3) 0.9340(2) 0.10770(12) 0.0211(5) Uani d . 1
O O2 0.2018(4) 0.7714(2) 0.19806(13) 0.0269(6) Uani d . 1
O O3 0.0682(3) 0.8027(2) -0.05419(12) 0.0216(5) Uani d . 1
O O4 0.2213(3) 0.5934(2) -0.04407(12) 0.0212(5) Uani d . 1
O O5 -0.3003(4) 1.0023(2) 0.20305(14) 0.0271(6) Uani d . 1
H H1 -0.2910 0.9290 0.2333 0.041 Uiso d R 1
H H2 -0.3186 0.9679 0.1560 0.041 Uiso d R 1
C C1 0.1359(5) 0.8045(3) 0.12971(18) 0.0185(7) Uani d . 1
C C2 0.0729(5) 0.6836(3) 0.07552(18) 0.0194(7) Uani d . 1
H H2A -0.0693 0.6743 0.0796 0.023 Uiso calc R 1
H H2B 0.1300 0.5960 0.0965 0.023 Uiso calc R 1
C C3 0.1260(4) 0.6945(3) -0.01391(17) 0.0168(7) Uani d . 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'
Co Co 0.3494 0.9721 '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'
Na Na 0.0362 0.0249 '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
O1 Co1 O1 5_575 . 180.0
O1 Co1 O3 5_575 . 88.73(8)
O1 Co1 O3 . . 91.27(8)
O1 Co1 O3 5_575 5_575 91.27(8)
O1 Co1 O3 . 5_575 88.73(8)
O3 Co1 O3 . 5_575 180.0
O1 Co1 O4 5_575 8_665 85.30(8)
O1 Co1 O4 . 8_665 94.70(8)
O3 Co1 O4 . 8_665 91.05(8)
O3 Co1 O4 5_575 8_665 88.95(8)
O1 Co1 O4 5_575 4_465 94.70(8)
O1 Co1 O4 . 4_465 85.30(8)
O3 Co1 O4 . 4_465 88.95(8)
O3 Co1 O4 5_575 4_465 91.05(8)
O4 Co1 O4 8_665 4_465 180.0
O5 Na1 O5 . 6_656 102.98(9)
O5 Na1 O2 . 8_665 177.78(10)
O5 Na1 O2 6_656 8_665 79.13(8)
O5 Na1 O2 . 3 78.20(8)
O5 Na1 O2 6_656 3 97.93(9)
O2 Na1 O2 8_665 3 100.91(9)
O5 Na1 O1 . . 84.22(9)
O5 Na1 O1 6_656 . 81.93(8)
O2 Na1 O1 8_665 . 96.80(8)
O2 Na1 O1 3 . 161.94(9)
O5 Na1 O3 . 5_575 88.83(9)
O5 Na1 O3 6_656 5_575 147.67(9)
O2 Na1 O3 8_665 5_575 89.69(8)
O2 Na1 O3 3 5_575 114.02(8)
O1 Na1 O3 . 5_575 69.28(8)
C1 O1 Co1 . . 125.57(19)
C1 O1 Na1 . . 123.58(18)
Co1 O1 Na1 . . 101.34(9)
C1 O2 Na1 . 8_655 117.2(2)
C1 O2 Na1 . 3_545 122.0(2)
Na1 O2 Na1 8_655 3_545 98.98(9)
C3 O3 Co1 . . 122.90(18)
C3 O3 Na1 . 5_575 138.15(18)
Co1 O3 Na1 . 5_575 98.95(8)
C3 O4 Co1 . 4_565 127.72(19)
Na1 O5 Na1 . 6_556 103.69(9)
Na1 O5 H1 . . 110.8
Na1 O5 H1 6_556 . 93.6
Na1 O5 H2 . . 108.1
Na1 O5 H2 6_556 . 134.8
H1 O5 H2 . . 104.0
O2 C1 O1 . . 122.3(3)
O2 C1 C2 . . 116.8(3)
O1 C1 C2 . . 120.8(3)
C1 C2 C3 . . 117.3(3)
C1 C2 H2A . . 108.0
C3 C2 H2A . . 108.0
C1 C2 H2B . . 108.0
C3 C2 H2B . . 108.0
H2A C2 H2B . . 107.2
O4 C3 O3 . . 123.6(3)
O4 C3 C2 . . 117.3(3)
O3 C3 C2 . . 119.1(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
Co1 O1 5_575 2.035(2) ?
Co1 O1 . 2.035(2) y
Co1 O3 . 2.101(2) y
Co1 O3 5_575 2.101(2) ?
Co1 O4 8_665 2.205(2) y
Co1 O4 4_465 2.205(2) ?
Na1 O5 . 2.359(3) y
Na1 O5 6_656 2.406(3) y
Na1 O2 8_665 2.418(3) y
Na1 O2 3 2.509(3) y
Na1 O1 . 2.536(2) ?
Na1 O3 5_575 2.553(2) y
O1 C1 . 1.272(3) ?
O2 C1 . 1.253(4) ?
O2 Na1 8_655 2.418(3) ?
O2 Na1 3_545 2.509(3) ?
O3 C3 . 1.273(3) ?
O3 Na1 5_575 2.553(2) ?
O4 C3 . 1.248(4) ?
O4 Co1 4_565 2.205(2) ?
O5 Na1 6_556 2.406(3) ?
O5 H1 . 0.8500 ?
O5 H2 . 0.8500 ?
C1 C2 . 1.504(4) ?
C2 C3 . 1.523(4) ?
C2 H2A . 0.9700 ?
C2 H2B . 0.9700 ?
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
O5 H2 O4 4_465 0.85 1.95 2.777(3) 162.8
O5 H1 O2 6_556 0.85 1.86 2.706(3) 174.1
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_site_symmetry_4
_geom_torsion
O3 Co1 O1 C1 . . -22.5(2)
O3 Co1 O1 C1 5_575 . 157.5(2)
O4 Co1 O1 C1 8_665 . -113.6(2)
O4 Co1 O1 C1 4_465 . 66.4(2)
Na1 Co1 O1 C1 5_575 . -33.2(3)
O3 Co1 O1 Na1 . . -169.27(9)
O4 Co1 O1 Na1 8_665 . 99.57(8)
O4 Co1 O1 Na1 4_465 . -80.43(8)
Na1 Co1 O1 Na1 5_575 . 180.0
O5 Na1 O1 C1 . . -66.2(2)
O5 Na1 O1 C1 6_656 . 37.8(2)
O2 Na1 O1 C1 8_665 . 115.8(2)
O2 Na1 O1 C1 3 . -53.1(4)
O3 Na1 O1 C1 5_575 . -157.2(2)
Na1 Na1 O1 C1 6_656 . 75.0(2)
Na1 Na1 O1 C1 6_556 . -63.2(2)
O5 Na1 O1 Co1 . . 81.51(9)
O5 Na1 O1 Co1 6_656 . -174.46(10)
O2 Na1 O1 Co1 8_665 . -96.49(9)
O2 Na1 O1 Co1 3 . 94.7(3)
O3 Na1 O1 Co1 5_575 . -9.42(8)
Na1 Na1 O1 Co1 6_656 . -137.24(8)
Na1 Na1 O1 Co1 6_556 . 84.50(10)
O1 Co1 O3 C3 . . 10.0(2)
O1 Co1 O3 C3 5_575 . -170.0(2)
O4 Co1 O3 C3 8_665 . 104.7(2)
O4 Co1 O3 C3 4_465 . -75.3(2)
Na1 Co1 O3 C3 5_575 . 179.4(3)
O1 Co1 O3 Na1 . 5_575 -169.43(9)
O1 Co1 O3 Na1 5_575 5_575 10.57(9)
O4 Co1 O3 Na1 8_665 5_575 -74.68(9)
O4 Co1 O3 Na1 4_465 5_575 105.32(9)
O5 Na1 O5 Na1 6_656 6_556 95.66(14)
O2 Na1 O5 Na1 3 6_556 0.10(8)
O1 Na1 O5 Na1 . 6_556 175.97(9)
O3 Na1 O5 Na1 5_575 6_556 -114.73(8)
Na1 Na1 O5 Na1 6_656 6_556 94.90(13)
Na1 O2 C1 O1 8_655 . -119.9(3)
Na1 O2 C1 O1 3_545 . 118.3(3)
Na1 O2 C1 C2 8_655 . 63.0(3)
Na1 O2 C1 C2 3_545 . -58.9(3)
Co1 O1 C1 O2 . . -177.9(2)
Na1 O1 C1 O2 . . -37.9(4)
Co1 O1 C1 C2 . . -0.8(4)
Na1 O1 C1 C2 . . 139.1(2)
O2 C1 C2 C3 . . -138.8(3)
O1 C1 C2 C3 . . 44.0(4)
Co1 O4 C3 O3 4_565 . 128.8(3)
Co1 O4 C3 C2 4_565 . -52.9(3)
Co1 O3 C3 O4 . . -157.8(2)
Na1 O3 C3 O4 5_575 . 21.3(5)
Co1 O3 C3 C2 . . 23.9(4)
Na1 O3 C3 C2 5_575 . -157.0(2)
C1 C2 C3 O4 . . 124.6(3)
C1 C2 C3 O3 . . -57.0(4)
