#------------------------------------------------------------------------------
#$Date: 2016-03-26 19:27:03 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180435 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/04/7210471.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_7210471
loop_
_publ_author_name
'Zhu, Qilong'
'Sheng, Tianlu'
'Fu, Ruibiao'
'Hu, Shengmin'
'Shen, Chaojun'
'Ma, Xiao'
'Wu, Xintao'
_publ_section_title
;
 Syntheses, structural aspects, luminescence and magnetism of four
 coordination polymers based on a new flexible polycarboxylate
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              2096
_journal_paper_doi               10.1039/c0ce00393j
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C30 H64 Co3 N12 Na2 O42'
_chemical_formula_weight         1487.67
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.798(4)
_cell_angle_beta                 109.001(7)
_cell_angle_gamma                99.623(7)
_cell_formula_units_Z            1
_cell_length_a                   10.005(5)
_cell_length_b                   10.433(5)
_cell_length_c                   14.519(7)
_cell_measurement_reflns_used    4424
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4700
_cell_measurement_theta_min      2.2003
_cell_volume                     1397.2(12)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_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  0.0325
_diffrn_reflns_av_sigmaI/netI    0.0552
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11771
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    1.018
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8464
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.720
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             727
_exptl_crystal_size_max          0.2200
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.1600
_refine_diff_density_max         1.211
_refine_diff_density_min         -0.657
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         6265
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0510
_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)+(0.0934P)²+0.5591P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1531
_refine_ls_wR_factor_ref         0.1688
_reflns_number_gt                4927
_reflns_number_total             6265
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0ce00393j.txt
_cod_data_source_block           complex-1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7210471
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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 0.0000 0.5000 0.5000 0.02237(17) Uani 1 2 d S
Co2 Co 0.75840(5) 0.86611(5) 0.36249(3) 0.02626(15) Uani 1 1 d .
Na1 Na -0.59545(18) 0.74439(17) -0.21638(13) 0.0410(4) Uani 1 1 d .
N1 N -0.0044(3) 0.6710(3) 0.1439(2) 0.0263(6) Uani 1 1 d .
N2 N -0.0294(3) 0.7372(3) -0.0146(2) 0.0282(6) Uani 1 1 d .
N3 N 0.1596(3) 0.8578(3) 0.1307(2) 0.0256(6) Uani 1 1 d .
N4 N 0.1271(3) 0.9260(3) -0.0193(2) 0.0261(6) Uani 1 1 d .
N5 N 0.1728(3) 0.7971(3) 0.2818(2) 0.0249(6) Uani 1 1 d .
N6 N -0.1738(3) 0.5495(3) 0.0023(2) 0.0269(6) Uani 1 1 d .
O1 O 0.4168(3) 0.7124(3) 0.2904(3) 0.0515(9) Uani 1 1 d .
O1W O 0.4442(8) 0.2527(8) 0.4625(6) 0.156(3) Uani 1 1 d .
O2 O 0.5626(3) 0.9040(3) 0.3692(2) 0.0335(6) Uani 1 1 d .
O2WA O 0.2488(9) 0.3686(11) 0.3475(6) 0.083(3) Uani 0.50 1 d P
O2WB O 0.3626(12) 0.4899(9) 0.3918(8) 0.092(3) Uani 0.50 1 d P
O3 O -0.3990(4) 0.6365(4) -0.2223(2) 0.0518(8) Uani 1 1 d .
O3W O -0.6413(5) 0.7678(5) -0.3806(3) 0.0776(13) Uani 1 1 d .
O4 O -0.2787(3) 0.4962(3) 0.21127(19) 0.0366(6) Uani 1 1 d .
O5 O 0.0296(3) 0.8073(3) -0.2788(2) 0.0429(7) Uani 1 1 d .
O6 O 0.4848(3) 1.0290(3) 0.15062(19) 0.0364(6) Uani 1 1 d .
O7 O 0.2280(3) 0.8045(3) -0.15322(19) 0.0338(6) Uani 1 1 d .
O8 O -0.4109(3) 0.6666(3) -0.07490(18) 0.0324(6) Uani 1 1 d .
O9 O 0.4033(3) 0.8695(3) 0.0240(2) 0.0341(6) Uani 1 1 d .
O10 O -0.3541(3) 0.6232(3) 0.09825(19) 0.0343(6) Uani 1 1 d .
O11 O -0.0411(3) 0.8407(3) 0.3562(2) 0.0364(6) Uani 1 1 d .
O12 O -0.0062(3) 0.6852(2) 0.45135(18) 0.0276(5) Uani 1 1 d .
O13 O 0.6709(3) 0.6601(2) 0.34221(19) 0.0300(5) Uani 1 1 d .
O14 O 0.6934(3) 0.8712(3) 0.20955(19) 0.0341(6) Uani 1 1 d .
O15 O 0.8309(3) 1.0683(3) 0.3901(2) 0.0392(7) Uani 1 1 d .
O16 O 0.8394(3) 0.8652(4) 0.5174(2) 0.0534(9) Uani 1 1 d .
O17 O 0.2178(3) 0.4952(3) 0.5121(2) 0.0337(6) Uani 1 1 d .
O18 O 0.0760(3) 0.5868(3) 0.64509(18) 0.0406(7) Uani 1 1 d .
C1 C -0.0648(4) 0.6564(3) 0.0454(3) 0.0241(7) Uani 1 1 d .
C2 C 0.1078(3) 0.7733(3) 0.1829(2) 0.0230(7) Uani 1 1 d .
C3 C 0.0841(4) 0.8363(3) 0.0341(2) 0.0233(7) Uani 1 1 d .
C4 C 0.0504(4) 0.9157(4) -0.1249(3) 0.0295(8) Uani 1 1 d .
H4A H 0.0551 1.0036 -0.1426 0.035 Uiso 1 1 calc R
H4B H -0.0506 0.8768 -0.1390 0.035 Uiso 1 1 calc R
C5 C -0.2208(4) 0.4656(3) 0.0647(3) 0.0280(7) Uani 1 1 d .
H5A H -0.1388 0.4343 0.1058 0.034 Uiso 1 1 calc R
H5B H -0.2914 0.3897 0.0236 0.034 Uiso 1 1 calc R
C6 C -0.2487(4) 0.5308(4) -0.1035(3) 0.0309(8) Uani 1 1 d .
H6A H -0.2976 0.4394 -0.1251 0.037 Uiso 1 1 calc R
H6B H -0.1777 0.5486 -0.1355 0.037 Uiso 1 1 calc R
C7 C 0.3088(4) 0.8908(4) 0.3262(3) 0.0273(7) Uani 1 1 d .
H7A H 0.3190 0.9244 0.3930 0.033 Uiso 1 1 calc R
H7B H 0.3079 0.9642 0.2894 0.033 Uiso 1 1 calc R
C8 C 0.2544(4) 1.0279(3) 0.0301(3) 0.0287(7) Uani 1 1 d .
H8A H 0.2382 1.0805 0.0823 0.034 Uiso 1 1 calc R
H8B H 0.2693 1.0851 -0.0165 0.034 Uiso 1 1 calc R
C9 C 0.1300(4) 0.7087(3) 0.3441(3) 0.0258(7) Uani 1 1 d .
H9A H 0.2157 0.7029 0.3980 0.031 Uiso 1 1 calc R
H9B H 0.0900 0.6218 0.3059 0.031 Uiso 1 1 calc R
C10 C 0.4395(4) 0.8290(4) 0.3282(3) 0.0291(8) Uani 1 1 d .
C11 C -0.3582(4) 0.6162(4) -0.1370(3) 0.0316(8) Uani 1 1 d .
C12 C 0.3896(4) 0.9746(3) 0.0738(3) 0.0281(7) Uani 1 1 d .
C13 C 0.1083(4) 0.8353(3) -0.1889(3) 0.0290(7) Uani 1 1 d .
C14 C -0.2871(4) 0.5337(3) 0.1303(3) 0.0276(7) Uani 1 1 d .
C15 C 0.0190(4) 0.7484(3) 0.3873(2) 0.0229(7) 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 0.0030 0.0020 '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 0.3490 0.9720 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0360 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 '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
O18 Co1 O18 180 . 2_566
O18 Co1 O12 88.82(11) . 2_566
O18 Co1 O12 91.18(11) 2_566 2_566
O18 Co1 O12 91.18(11) . .
O18 Co1 O12 88.82(11) 2_566 .
O12 Co1 O12 180 2_566 .
O18 Co1 O17 91.49(12) . 2_566
O18 Co1 O17 88.51(12) 2_566 2_566
O12 Co1 O17 97.47(10) 2_566 2_566
O12 Co1 O17 82.53(10) . 2_566
O18 Co1 O17 88.51(12) . .
O18 Co1 O17 91.49(12) 2_566 .
O12 Co1 O17 82.53(10) 2_566 .
O12 Co1 O17 97.47(10) . .
O17 Co1 O17 180 2_566 .
O15 Co2 O2 86.07(11) . .
O15 Co2 O11 90.43(12) . 1_655
O2 Co2 O11 176.46(11) . 1_655
O15 Co2 O14 90.37(11) . .
O2 Co2 O14 92.40(11) . .
O11 Co2 O14 87.15(11) 1_655 .
O15 Co2 O16 88.03(13) . .
O2 Co2 O16 91.20(12) . .
O11 Co2 O16 89.15(12) 1_655 .
O14 Co2 O16 175.96(12) . .
O15 Co2 O13 174.55(11) . .
O2 Co2 O13 89.28(10) . .
O11 Co2 O13 94.25(10) 1_655 .
O14 Co2 O13 92.66(10) . .
O16 Co2 O13 89.24(12) . .
C2 N1 C1 114.4(3) . .
C1 N2 C3 112.7(3) . .
C3 N3 C2 114.2(3) . .
C3 N4 C8 118.6(3) . .
C3 N4 C4 120.8(3) . .
C8 N4 C4 120.6(3) . .
C2 N5 C7 120.2(3) . .
C2 N5 C9 121.0(3) . .
C7 N5 C9 117.0(3) . .
C1 N6 C5 118.6(3) . .
C1 N6 C6 119.3(3) . .
C5 N6 C6 121.8(3) . .
C10 O2 Co2 125.9(2) . .
C15 O11 Co2 124.5(2) . 1_455
C15 O12 Co1 141.5(2) . .
N1 C1 N2 126.6(3) . .
N1 C1 N6 116.3(3) . .
N2 C1 N6 117.1(3) . .
N1 C2 N5 118.3(3) . .
N1 C2 N3 125.0(3) . .
N5 C2 N3 116.7(3) . .
N3 C3 N2 126.8(3) . .
N3 C3 N4 115.5(3) . .
N2 C3 N4 117.7(3) . .
N4 C4 C13 114.4(3) . .
N4 C4 H4A 108.7 . .
C13 C4 H4A 108.7 . .
N4 C4 H4B 108.7 . .
C13 C4 H4B 108.7 . .
H4A C4 H4B 107.6 . .
N6 C5 C14 113.4(3) . .
N6 C5 H5A 108.9 . .
C14 C5 H5A 108.9 . .
N6 C5 H5B 108.9 . .
C14 C5 H5B 108.9 . .
H5A C5 H5B 107.7 . .
N6 C6 C11 114.5(3) . .
N6 C6 H6A 108.6 . .
C11 C6 H6A 108.6 . .
N6 C6 H6B 108.6 . .
C11 C6 H6B 108.6 . .
H6A C6 H6B 107.6 . .
N5 C7 C10 112.2(3) . .
N5 C7 H7A 109.2 . .
C10 C7 H7A 109.2 . .
N5 C7 H7B 109.2 . .
C10 C7 H7B 109.2 . .
H7A C7 H7B 107.9 . .
N4 C8 C12 113.2(3) . .
N4 C8 H8A 108.9 . .
C12 C8 H8A 108.9 . .
N4 C8 H8B 108.9 . .
C12 C8 H8B 108.9 . .
H8A C8 H8B 107.8 . .
N5 C9 C15 115.2(3) . .
N5 C9 H9A 108.5 . .
C15 C9 H9A 108.5 . .
N5 C9 H9B 108.5 . .
C15 C9 H9B 108.5 . .
H9A C9 H9B 107.5 . .
O1 C10 O2 125.6(3) . .
O1 C10 C7 118.6(3) . .
O2 C10 C7 115.7(3) . .
O3 C11 O8 119.8(3) . .
O3 C11 C6 120.4(4) . .
O8 C11 C6 119.7(3) . .
O6 C12 O9 120.9(3) . .
O6 C12 C8 121.8(3) . .
O9 C12 C8 117.3(3) . .
O7 C13 O5 124.3(4) . .
O7 C13 C4 120.5(3) . .
O5 C13 C4 115.2(3) . .
O4 C14 O10 122.9(3) . .
O4 C14 C5 119.0(3) . .
O10 C14 C5 118.0(3) . .
O12 C15 O11 124.2(3) . .
O12 C15 C9 117.1(3) . .
O11 C15 C9 118.6(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O18 2.060(3) .
Co1 O18 2.060(3) 2_566
Co1 O12 2.116(3) 2_566
Co1 O12 2.116(3) .
Co1 O17 2.138(3) 2_566
Co1 O17 2.138(3) .
Co2 O15 2.072(3) .
Co2 O2 2.093(3) .
Co2 O11 2.097(3) 1_655
Co2 O14 2.109(3) .
Co2 O16 2.129(3) .
Co2 O13 2.138(3) .
N1 C2 1.343(5) .
N1 C1 1.343(4) .
N2 C1 1.348(5) .
N2 C3 1.350(5) .
N3 C3 1.337(4) .
N3 C2 1.354(4) .
N4 C3 1.366(4) .
N4 C8 1.447(5) .
N4 C4 1.460(4) .
N5 C2 1.352(4) .
N5 C7 1.449(5) .
N5 C9 1.452(4) .
N6 C1 1.363(4) .
N6 C5 1.442(5) .
N6 C6 1.452(4) .
O1 C10 1.244(5) .
O2 C10 1.267(4) .
O2WA O2WB 1.490(13) .
O3 C11 1.220(5) .
O4 C14 1.251(5) .
O5 C13 1.264(4) .
O6 C12 1.222(4) .
O7 C13 1.248(4) .
O8 C11 1.301(5) .
O9 C12 1.314(4) .
O10 C14 1.271(4) .
O11 C15 1.258(4) .
O11 Co2 2.097(3) 1_455
O12 C15 1.250(4) .
C4 C13 1.512(5) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 C14 1.520(5) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C6 C11 1.511(5) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 C10 1.545(5) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 C12 1.514(5) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 C15 1.537(5) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
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
_geom_torsion_site_symmetry_1
O15 Co2 O2 C10 155.2(3) .
O11 Co2 O2 C10 147.5(16) 1_655
O14 Co2 O2 C10 65.0(3) .
O16 Co2 O2 C10 -116.9(3) .
O13 Co2 O2 C10 -27.7(3) .
O18 Co1 O12 C15 140.5(4) .
O18 Co1 O12 C15 -39.5(4) 2_566
O12 Co1 O12 C15 73(100) 2_566
O17 Co1 O12 C15 -128.1(4) 2_566
O17 Co1 O12 C15 51.9(4) .
C2 N1 C1 N2 -4.3(5) .
C2 N1 C1 N6 176.4(3) .
C3 N2 C1 N1 3.8(5) .
C3 N2 C1 N6 -176.9(3) .
C5 N6 C1 N1 3.3(5) .
C6 N6 C1 N1 177.1(3) .
C5 N6 C1 N2 -176.0(3) .
C6 N6 C1 N2 -2.3(5) .
C1 N1 C2 N5 178.5(3) .
C1 N1 C2 N3 0.3(5) .
C7 N5 C2 N1 169.1(3) .
C9 N5 C2 N1 4.6(5) .
C7 N5 C2 N3 -12.5(5) .
C9 N5 C2 N3 -177.0(3) .
C3 N3 C2 N1 3.5(5) .
C3 N3 C2 N5 -174.8(3) .
C2 N3 C3 N2 -4.0(5) .
C2 N3 C3 N4 175.2(3) .
C1 N2 C3 N3 0.7(5) .
C1 N2 C3 N4 -178.5(3) .
C8 N4 C3 N3 4.8(5) .
C4 N4 C3 N3 -178.0(3) .
C8 N4 C3 N2 -175.9(3) .
C4 N4 C3 N2 1.3(5) .
C3 N4 C4 C13 -90.4(4) .
C8 N4 C4 C13 86.8(4) .
C1 N6 C5 C14 64.3(4) .
C6 N6 C5 C14 -109.3(4) .
C1 N6 C6 C11 -77.6(4) .
C5 N6 C6 C11 95.9(4) .
C2 N5 C7 C10 -83.5(4) .
C9 N5 C7 C10 81.6(4) .
C3 N4 C8 C12 60.4(4) .
C4 N4 C8 C12 -116.8(3) .
C2 N5 C9 C15 -95.4(4) .
C7 N5 C9 C15 99.6(4) .
Co2 O2 C10 O1 12.2(6) .
Co2 O2 C10 C7 -167.9(2) .
N5 C7 C10 O1 2.4(5) .
N5 C7 C10 O2 -177.5(3) .
N6 C6 C11 O3 160.2(4) .
N6 C6 C11 O8 -21.0(5) .
N4 C8 C12 O6 -145.8(3) .
N4 C8 C12 O9 36.7(4) .
N4 C4 C13 O7 -13.4(5) .
N4 C4 C13 O5 168.9(3) .
N6 C5 C14 O4 -151.5(3) .
N6 C5 C14 O10 31.4(5) .
Co1 O12 C15 O11 154.1(3) .
Co1 O12 C15 C9 -25.4(5) .
Co2 O11 C15 O12 -23.2(5) 1_455
Co2 O11 C15 C9 156.3(2) 1_455
N5 C9 C15 O12 -170.8(3) .
N5 C9 C15 O11 9.8(5) .
