#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:52:11 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180521 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/90/7219013.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_7219013
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 H14 Co N Na O7'
_chemical_formula_weight         306.11
_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                   7.0082(5)
_cell_length_b                   12.1505(7)
_cell_length_c                   13.9281(11)
_cell_measurement_reflns_used    3752
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4856
_cell_measurement_theta_min      2.9066
_cell_volume                     1186.02(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0147
_diffrn_reflns_av_sigmaI/netI    0.0209
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7115
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.92
_exptl_absorpt_coefficient_mu    1.505
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8453
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.714
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             628
_exptl_crystal_size_max          0.6000
_exptl_crystal_size_mid          0.4000
_exptl_crystal_size_min          0.3000
_refine_diff_density_max         0.450
_refine_diff_density_min         -0.551
_refine_diff_density_rms         0.074
_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   1.097
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2084
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0315
_refine_ls_R_factor_gt           0.0310
_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)+(0.0543P)²+0.7524P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0849
_refine_ls_wR_factor_ref         0.0853
_reflns_number_gt                2041
_reflns_number_total             2084
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra09263e2.cif
_cod_data_source_block           S-1
_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               7219013
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 0.34229(6) 1.13475(3) 0.64216(3) 0.01905(14) Uani 1 1 d .
Na1 Na -0.1460(4) 1.1549(2) 0.79618(19) 0.0897(8) Uani 1 1 d .
C1 C 0.3147(5) 0.8933(3) 0.6512(2) 0.0263(7) Uani 1 1 d .
H1A H 0.4069 0.8736 0.7002 0.032 Uiso 1 1 calc R
H1B H 0.2815 0.8269 0.6163 0.032 Uiso 1 1 calc R
C2 C 0.1379(5) 0.9389(3) 0.6989(2) 0.0282(8) Uani 1 1 d .
C3 C 0.3175(6) 0.9667(3) 0.4871(2) 0.0280(8) Uani 1 1 d .
H3A H 0.2410 0.9004 0.4830 0.034 Uiso 1 1 calc R
H3B H 0.4194 0.9605 0.4403 0.034 Uiso 1 1 calc R
C4 C 0.1926(5) 1.0652(3) 0.4604(2) 0.0222(7) Uani 1 1 d .
C5 C 0.6167(5) 0.9664(3) 0.5858(2) 0.0253(7) Uani 1 1 d .
H5A H 0.6560 0.9685 0.6533 0.030 Uiso 1 1 calc R
C6 C 0.6971(5) 1.0679(3) 0.5382(3) 0.0361(9) Uani 1 1 d .
H6A H 0.8346 1.0698 0.5462 0.043 Uiso 1 1 calc R
H6B H 0.6692 1.0664 0.4700 0.043 Uiso 1 1 calc R
C7 C 0.6978(5) 0.8606(3) 0.5426(3) 0.0363(9) Uani 1 1 d .
H7A H 0.6431 0.7982 0.5747 0.054 Uiso 1 1 calc R
H7B H 0.8338 0.8597 0.5506 0.054 Uiso 1 1 calc R
H7C H 0.6672 0.8575 0.4755 0.054 Uiso 1 1 calc R
O1 O 0.1171(3) 1.0430(2) 0.69918(18) 0.0319(6) Uani 1 1 d .
O2 O 0.0253(4) 0.8737(2) 0.7367(2) 0.0470(8) Uani 1 1 d .
O3 O 0.0889(4) 1.0562(2) 0.38842(17) 0.0316(6) Uani 1 1 d .
O4 O 0.2043(4) 1.15078(19) 0.51160(17) 0.0302(6) Uani 1 1 d .
O5 O 0.6137(4) 1.1635(2) 0.58090(19) 0.0318(6) Uani 1 1 d .
O6 O 0.2969(4) 1.30148(19) 0.66983(18) 0.0308(6) Uani 1 1 d .
H6C H 0.3113 1.3513 0.6226 0.037 Uiso 1 1 d R
H6D H 0.2627 1.3235 0.7291 0.037 Uiso 1 1 d R
O7 O 0.4765(4) 1.1203(2) 0.77354(16) 0.0331(6) Uani 1 1 d .
H7D H 0.5362 1.0572 0.7891 0.040 Uiso 1 1 d R
H7E H 0.4755 1.1769 0.8152 0.040 Uiso 1 1 d R
N1 N 0.4027(4) 0.9732(2) 0.58408(19) 0.0186(6) 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
O4 Co1 O7 179.04(11) . .
O4 Co1 O1 91.79(11) . .
O7 Co1 O1 87.81(10) . .
O4 Co1 O6 89.98(10) . .
O7 Co1 O6 89.33(11) . .
O1 Co1 O6 109.42(10) . .
O4 Co1 O5 92.88(11) . .
O7 Co1 O5 87.81(10) . .
O1 Co1 O5 157.16(10) . .
O6 Co1 O5 92.93(10) . .
O4 Co1 N1 81.29(9) . .
O7 Co1 N1 99.49(11) . .
O1 Co1 N1 78.82(10) . .
O6 Co1 N1 168.29(10) . .
O5 Co1 N1 79.83(10) . .
O1 Na1 O7 122.76(13) . 1_455
O1 Na1 O2 101.00(12) . 3_556
O7 Na1 O2 114.90(14) 1_455 3_556
N1 C1 C2 112.3(3) . .
O2 C2 O1 124.2(3) . .
O2 C2 C1 118.5(3) . .
O1 C2 C1 117.3(3) . .
N1 C3 C4 114.3(3) . .
O3 C4 O4 124.4(3) . .
O3 C4 C3 117.5(3) . .
O4 C4 C3 118.0(3) . .
N1 C5 C6 108.8(3) . .
N1 C5 C7 114.2(3) . .
C6 C5 C7 112.1(3) . .
O5 C6 C5 109.2(3) . .
C2 O1 Co1 116.2(2) . .
C2 O1 Na1 126.1(2) . .
Co1 O1 Na1 116.38(13) . .
C2 O2 Na1 110.0(2) . 3_546
C4 O4 Co1 116.7(2) . .
C6 O5 Co1 113.6(2) . .
Co1 O7 Na1 122.49(12) . 1_655
C3 N1 C1 111.9(3) . .
C3 N1 C5 114.5(3) . .
C1 N1 C5 111.7(3) . .
C3 N1 Co1 108.06(19) . .
C1 N1 Co1 106.05(19) . .
C5 N1 Co1 103.8(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O4 2.069(2) .
Co1 O7 2.065(2) .
Co1 O1 2.089(2) .
Co1 O6 2.087(2) .
Co1 O5 2.114(2) .
Co1 N1 2.165(3) .
Na1 O1 2.659(3) .
Na1 O7 2.697(4) 1_455
Na1 O2 2.828(4) 3_556
C1 N1 1.482(4) .
C1 C2 1.511(5) .
C2 O2 1.236(4) .
C2 O1 1.274(5) .
C3 N1 1.479(4) .
C3 C4 1.528(4) .
C4 O3 1.243(4) .
C4 O4 1.264(4) .
C5 N1 1.502(4) .
C5 C6 1.509(5) .
C5 C7 1.529(5) .
C6 O5 1.430(5) .
O2 Na1 2.828(4) 3_546
O7 Na1 2.697(4) 1_655
