#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:52:11 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180521 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/90/7219012.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_7219012
loop_
_publ_author_name
'Li, Qipeng'
'Jiang, Xiang'
'Du, Shaowu'
_publ_section_title
;
 Solvent-dependent assemblies, structure diversities and magnetic
 properties of two homochiral Co(ii)/Na(i) coordination polymers
;
_journal_issue                   3
_journal_name_full               'RSC Adv.'
_journal_page_first              1785
_journal_paper_doi               10.1039/C4RA09263E
_journal_volume                  5
_journal_year                    2014
_chemical_absolute_configuration S
_chemical_formula_sum            'C7 H11 Co N Na O6'
_chemical_formula_weight         287.09
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_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                   8.3415(3)
_cell_length_b                   9.3745(4)
_cell_length_c                   13.5440(5)
_cell_measurement_reflns_used    3250
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4547
_cell_measurement_theta_min      3.5979
_cell_volume                     1059.11(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_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  0.0165
_diffrn_reflns_av_sigmaI/netI    0.0206
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6640
_diffrn_reflns_theta_full        24.96
_diffrn_reflns_theta_max         24.96
_diffrn_reflns_theta_min         3.60
_exptl_absorpt_coefficient_mu    1.672
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8402
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.800
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.6000
_exptl_crystal_size_mid          0.4000
_exptl_crystal_size_min          0.4000
_refine_diff_density_max         0.408
_refine_diff_density_min         -0.566
_refine_diff_density_rms         0.073
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         1818
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0289
_refine_ls_R_factor_gt           0.0280
_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+0.2791P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0837
_refine_ls_wR_factor_ref         0.0844
_reflns_number_gt                1761
_reflns_number_total             1818
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra09263e2.cif
_cod_data_source_block           S-2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2935 2014-11-11 08:27:57Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               7219012
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'
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
Co1 Co 0.92465(5) 0.41649(5) 0.17215(3) 0.01697(15) Uani 1 1 d .
O6 O 0.8283(3) 0.3233(3) 0.30531(17) 0.0316(6) Uani 1 1 d .
H6A H 0.8677 0.2441 0.3137 0.047 Uiso 1 1 calc R
O5 O 0.9397(3) 0.6072(3) -0.09576(17) 0.0312(6) Uani 1 1 d .
O4 O 0.8625(3) 0.8142(3) 0.29175(17) 0.0217(5) Uani 1 1 d .
O3 O 0.7943(3) 0.2622(3) 0.09398(17) 0.0263(6) Uani 1 1 d .
C2 C 0.9178(4) 0.5712(4) -0.0074(2) 0.0196(6) Uani 1 1 d .
O2 O 0.9677(3) 0.6026(3) 0.25276(18) 0.0266(6) Uani 1 1 d .
O1 O 1.0117(3) 0.4947(3) 0.04129(18) 0.0271(6) Uani 1 1 d .
N1 N 0.7205(3) 0.5461(3) 0.13067(18) 0.0158(6) Uani 1 1 d .
C4 C 0.6533(5) 0.3219(4) 0.0491(3) 0.0303(9) Uani 1 1 d .
H4A H 0.5725 0.2482 0.0421 0.036 Uiso 1 1 calc R
H4B H 0.6797 0.3569 -0.0163 0.036 Uiso 1 1 calc R
C3 C 0.5861(4) 0.4440(4) 0.1111(2) 0.0216(7) Uani 1 1 d .
H3A H 0.5549 0.4033 0.1749 0.026 Uiso 1 1 calc R
C1 C 0.7683(4) 0.6296(4) 0.0436(2) 0.0233(8) Uani 1 1 d .
H1A H 0.7883 0.7273 0.0637 0.028 Uiso 1 1 calc R
H1B H 0.6804 0.6305 -0.0032 0.028 Uiso 1 1 calc R
C6 C 0.6922(4) 0.6408(4) 0.2162(2) 0.0192(7) Uani 1 1 d .
H6B H 0.6325 0.5901 0.2667 0.023 Uiso 1 1 calc R
H6C H 0.6298 0.7230 0.1958 0.023 Uiso 1 1 calc R
C5 C 0.4370(5) 0.5067(4) 0.0658(3) 0.0354(9) Uani 1 1 d .
H5A H 0.3983 0.5830 0.1066 0.053 Uiso 1 1 calc R
H5B H 0.3561 0.4342 0.0606 0.053 Uiso 1 1 calc R
H5C H 0.4615 0.5429 0.0012 0.053 Uiso 1 1 calc R
C9 C 0.8527(4) 0.6892(4) 0.2573(2) 0.0184(7) Uani 1 1 d .
Na1 Na 0.6896(4) 0.0320(3) 0.1823(3) 0.1022(9) Uani 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'
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'
Na Na 0.0362 0.0249 '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'
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
O1 Co1 O4 93.78(9) . 3_745
O1 Co1 O2 95.28(10) . .
O4 Co1 O2 96.65(9) 3_745 .
O1 Co1 O3 89.65(10) . .
O4 Co1 O3 104.12(9) 3_745 .
O2 Co1 O3 158.30(9) . .
O1 Co1 O6 176.66(11) . .
O4 Co1 O6 86.26(10) 3_745 .
O2 Co1 O6 88.03(10) . .
O3 Co1 O6 87.10(10) . .
O1 Co1 N1 81.57(9) . .
O4 Co1 N1 172.93(10) 3_745 .
O2 Co1 N1 78.58(9) . .
O3 Co1 N1 81.28(10) . .
O6 Co1 N1 98.69(10) . .
C2 O5 Na1 113.1(2) . 4
C9 O4 Co1 124.8(2) . 3_755
C9 O4 Na1 115.5(2) . 1_565
Co1 O4 Na1 102.72(11) 3_755 1_565
C4 O3 Co1 111.7(2) . .
C4 O3 Na1 104.0(2) . .
Co1 O3 Na1 120.74(12) . .
O1 C2 O5 124.4(3) . .
O1 C2 C1 118.6(3) . .
O5 C2 C1 116.9(3) . .
C9 O2 Co1 115.7(2) . .
C2 O1 Co1 116.0(2) . .
C1 N1 C6 110.6(3) . .
C1 N1 C3 113.7(3) . .
C6 N1 C3 113.7(2) . .
C1 N1 Co1 107.1(2) . .
C6 N1 Co1 105.04(19) . .
C3 N1 Co1 106.0(2) . .
O3 C4 C3 111.1(3) . .
N1 C3 C4 107.5(3) . .
N1 C3 C5 116.1(3) . .
C4 C3 C5 111.8(3) . .
N1 C1 C2 113.2(3) . .
N1 C6 C9 109.0(3) . .
O2 C9 O4 124.5(3) . .
O2 C9 C6 117.5(3) . .
O4 C9 C6 118.0(3) . .
O3 Na1 O5 116.98(13) . 4_455
O3 Na1 O4 130.28(13) . 1_545
O5 Na1 O4 105.24(12) 4_455 1_545
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 2.051(2) .
Co1 O4 2.076(2) 3_745
Co1 O2 2.089(2) .
Co1 O3 2.096(2) .
Co1 O6 2.159(2) .
Co1 N1 2.166(3) .
O5 C2 1.257(4) .
O5 Na1 2.724(4) 4
O4 C9 1.264(4) .
O4 Co1 2.076(2) 3_755
O4 Na1 2.906(4) 1_565
O3 C4 1.437(4) .
O3 Na1 2.618(4) .
C2 O1 1.249(4) .
C2 C1 1.527(5) .
O2 C9 1.258(4) .
N1 C1 1.470(4) .
N1 C6 1.478(4) .
N1 C3 1.499(4) .
C4 C3 1.526(5) .
C3 C5 1.507(5) .
C6 C9 1.519(4) .
Na1 O5 2.724(4) 4_455
Na1 O4 2.906(4) 1_545
