#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/66/4506617.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_4506617
loop_
_publ_author_name
'Cui, Jiehu'
'Li, Yizhi'
'Guo, Zijian'
'Zheng, Hegen'
_publ_section_title
;
 Six New Co-Coordination Polymers Based on a Tripodal Carboxylate
 Ligand
;
_journal_issue                   7
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3610
_journal_paper_doi               10.1021/cg3004323
_journal_volume                  12
_journal_year                    2012
_chemical_formula_moiety         'C42 H34 Co O20'
_chemical_formula_sum            'C42 H34 Co O20'
_chemical_formula_weight         917.62
_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                109.5130(10)
_cell_angle_beta                 99.1890(10)
_cell_angle_gamma                98.4030(10)
_cell_formula_units_Z            1
_cell_length_a                   5.8035(6)
_cell_length_b                   13.6010(13)
_cell_length_c                   13.8761(14)
_cell_measurement_temperature    293(2)
_cell_volume                     995.44(17)
_computing_cell_refinement       'SMART (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SMART (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'phi and omega 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  0.0171
_diffrn_reflns_av_sigmaI/netI    0.0230
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7121
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    0.519
_exptl_absorpt_correction_T_max  0.897
_exptl_absorpt_correction_T_min  0.856
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             473
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.567
_refine_diff_density_min         -0.562
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     288
_refine_ls_number_reflns         3462
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0365
_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)+(0.0807P)²+0.4267P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1122
_refine_ls_wR_factor_ref         0.1157
_reflns_number_gt                3159
_reflns_number_total             3462
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             4506305
_cod_data_source_file            cg3004323_si_002.cif
_cod_data_source_block           1
_cod_original_sg_symbol_Hall     '-P 1   '
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4506617
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
C1 C 0.2783(4) 0.77144(16) 0.77657(16) 0.0298(4) Uani 1 1 d .
C2 C 0.4488(4) 0.70908(17) 0.76971(16) 0.0313(5) Uani 1 1 d .
H2A H 0.5650 0.7193 0.8287 0.038 Uiso 1 1 calc R
C3 C 0.4438(4) 0.63201(17) 0.67459(17) 0.0324(5) Uani 1 1 d .
C4 C 0.2787(4) 0.61736(17) 0.58452(17) 0.0353(5) Uani 1 1 d .
H4A H 0.2775 0.5653 0.5206 0.042 Uiso 1 1 calc R
C5 C 0.1151(4) 0.68289(17) 0.59287(16) 0.0330(5) Uani 1 1 d .
C6 C 0.1106(4) 0.75853(17) 0.68709(17) 0.0327(5) Uani 1 1 d .
H6 H -0.0030 0.8005 0.6910 0.039 Uiso 1 1 calc R
C7 C 0.6571(4) 0.51546(16) 0.73117(16) 0.0314(5) Uani 1 1 d .
C8 C 0.8492(4) 0.46595(19) 0.72238(18) 0.0374(5) Uani 1 1 d .
H8A H 0.9453 0.4741 0.6768 0.045 Uiso 1 1 calc R
C9 C 0.8973(4) 0.4047(2) 0.78124(19) 0.0408(5) Uani 1 1 d .
H9 H 1.0240 0.3701 0.7741 0.049 Uiso 1 1 calc R
C10 C 0.7582(4) 0.39386(18) 0.85142(18) 0.0370(5) Uani 1 1 d .
C11 C 0.5675(4) 0.44462(19) 0.86008(19) 0.0391(5) Uani 1 1 d .
H11 H 0.4740 0.4382 0.9071 0.047 Uiso 1 1 calc R
C12 C 0.5151(4) 0.50436(18) 0.79998(19) 0.0375(5) Uani 1 1 d .
H12A H 0.3854 0.5371 0.8054 0.045 Uiso 1 1 calc R
C13 C 0.8085(4) 0.3246(2) 0.9113(2) 0.0433(6) Uani 1 1 d .
C14 C -0.0398(4) 0.74808(17) 0.46359(16) 0.0328(5) Uani 1 1 d .
C15 C 0.1722(4) 0.8176(2) 0.47835(19) 0.0412(5) Uani 1 1 d .
H15 H 0.3097 0.8171 0.5228 0.049 Uiso 1 1 calc R
C16 C 0.1771(4) 0.8881(2) 0.42597(19) 0.0423(6) Uani 1 1 d .
H16 H 0.3202 0.9342 0.4343 0.051 Uiso 1 1 calc R
C17 C -0.0277(4) 0.89105(19) 0.36139(17) 0.0367(5) Uani 1 1 d .
C18 C -0.2410(4) 0.82329(19) 0.35073(18) 0.0395(5) Uani 1 1 d .
H18 H -0.3803 0.8262 0.3091 0.047 Uiso 1 1 calc R
C19 C -0.2484(4) 0.75151(19) 0.40142(17) 0.0378(5) Uani 1 1 d .
H19 H -0.3917 0.7060 0.3940 0.045 Uiso 1 1 calc R
C20 C -0.0088(5) 0.9642(2) 0.30264(18) 0.0412(5) Uani 1 1 d .
C21 C 0.2682(4) 0.84945(16) 0.88037(16) 0.0280(4) Uani 1 1 d .
Co1 Co 0.0000 1.0000 1.0000 0.02776(15) Uani 1 2 d S
O1 O -0.2927(3) 0.98657(12) 0.88295(11) 0.0344(3) Uani 1 1 d .
H1A H -0.4319 0.9748 0.8942 0.041 Uiso 1 1 d R
H1B H -0.2748 1.0233 0.8447 0.041 Uiso 1 1 d R
O2 O 0.1519(3) 1.14766(12) 0.99715(13) 0.0377(4) Uani 1 1 d .
H2C H 0.1742 1.1395 0.9361 0.057 Uiso 1 1 d R
H2D H 0.0581 1.1901 1.0125 0.057 Uiso 1 1 d R
O3 O 0.1615(3) 0.92440(12) 0.88058(11) 0.0328(3) Uani 1 1 d .
O4 O 0.3591(3) 0.83647(12) 0.96285(11) 0.0320(3) Uani 1 1 d .
O5 O 0.6136(3) 0.56864(13) 0.66336(12) 0.0380(4) Uani 1 1 d .
O6 O 0.9502(4) 0.2680(2) 0.89637(19) 0.0717(7) Uani 1 1 d .
O7 O 0.6807(4) 0.33095(17) 0.98295(17) 0.0611(6) Uani 1 1 d .
H7 H 0.6943 0.2832 1.0058 0.092 Uiso 1 1 calc R
O8 O -0.0576(3) 0.66745(12) 0.50397(12) 0.0398(4) Uani 1 1 d .
O9 O 0.1784(3) 1.01902(16) 0.30531(15) 0.0545(5) Uani 1 1 d .
O10 O -0.2150(3) 0.96260(16) 0.24497(15) 0.0508(5) Uani 1 1 d .
H10 H -0.1933 1.0034 0.2136 0.076 Uiso 1 1 calc R
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'
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
C6 C1 C2 120.02(19) . .
C6 C1 C21 119.76(18) . .
C2 C1 C21 120.18(18) . .
C3 C2 C1 119.3(2) . .
C3 C2 H2A 120.4 . .
C1 C2 H2A 120.4 . .
C2 C3 C4 121.8(2) . .
C2 C3 O5 121.39(19) . .
C4 C3 O5 116.69(19) . .
C5 C4 C3 117.7(2) . .
C5 C4 H4A 121.1 . .
C3 C4 H4A 121.1 . .
C6 C5 C4 121.98(19) . .
C6 C5 O8 119.16(19) . .
C4 C5 O8 118.77(19) . .
C5 C6 C1 119.13(19) . .
C5 C6 H6 120.4 . .
C1 C6 H6 120.4 . .
O5 C7 C12 124.38(19) . .
O5 C7 C8 115.27(19) . .
C12 C7 C8 120.23(19) . .
C9 C8 C7 119.8(2) . .
C9 C8 H8A 120.1 . .
C7 C8 H8A 120.1 . .
C8 C9 C10 120.6(2) . .
C8 C9 H9 119.7 . .
C10 C9 H9 119.7 . .
C11 C10 C9 119.0(2) . .
C11 C10 C13 121.3(2) . .
C9 C10 C13 119.6(2) . .
C12 C11 C10 120.8(2) . .
C12 C11 H11 119.6 . .
C10 C11 H11 119.6 . .
C11 C12 C7 119.6(2) . .
C11 C12 H12A 120.2 . .
C7 C12 H12A 120.2 . .
O6 C13 O7 123.3(2) . .
O6 C13 C10 123.7(2) . .
O7 C13 C10 113.0(2) . .
C15 C14 C19 121.0(2) . .
C15 C14 O8 123.19(19) . .
C19 C14 O8 115.7(2) . .
C14 C15 C16 118.9(2) . .
C14 C15 H15 120.5 . .
C16 C15 H15 120.5 . .
C15 C16 C17 121.0(2) . .
C15 C16 H16 119.5 . .
C17 C16 H16 119.5 . .
C16 C17 C18 119.2(2) . .
C16 C17 C20 118.6(2) . .
C18 C17 C20 122.2(2) . .
C19 C18 C17 120.6(2) . .
C19 C18 H18 119.7 . .
C17 C18 H18 119.7 . .
C18 C19 C14 119.2(2) . .
C18 C19 H19 120.4 . .
C14 C19 H19 120.4 . .
O9 C20 O10 122.7(2) . .
O9 C20 C17 123.5(2) . .
O10 C20 C17 113.8(2) . .
O4 C21 O3 123.19(19) . .
O4 C21 C1 119.13(17) . .
O3 C21 C1 117.65(17) . .
O3 Co1 O3 179.998(1) . 2_577
O3 Co1 O2 90.28(6) . 2_577
O3 Co1 O2 89.72(6) 2_577 2_577
O3 Co1 O2 89.72(6) . .
O3 Co1 O2 90.29(6) 2_577 .
O2 Co1 O2 179.999(1) 2_577 .
O3 Co1 O1 92.52(6) . 2_577
O3 Co1 O1 87.47(6) 2_577 2_577
O2 Co1 O1 89.65(6) 2_577 2_577
O2 Co1 O1 90.35(6) . 2_577
O3 Co1 O1 87.47(6) . .
O3 Co1 O1 92.53(6) 2_577 .
O2 Co1 O1 90.35(6) 2_577 .
O2 Co1 O1 89.65(6) . .
O1 Co1 O1 179.999(1) 2_577 .
Co1 O1 H1A 118.2 . .
Co1 O1 H1B 118.3 . .
H1A O1 H1B 115.5 . .
Co1 O2 H2C 109.3 . .
Co1 O2 H2D 109.4 . .
H2C O2 H2D 109.5 . .
C21 O3 Co1 123.80(13) . .
C7 O5 C3 119.69(16) . .
C13 O7 H7 109.5 . .
C14 O8 C5 116.58(17) . .
C20 O10 H10 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C6 1.392(3) .
C1 C2 1.389(3) .
C1 C21 1.493(3) .
C2 C3 1.377(3) .
C2 H2A 0.9300 .
C3 C4 1.384(3) .
C3 O5 1.395(2) .
C4 C5 1.387(3) .
C4 H4A 0.9300 .
C5 C6 1.374(3) .
C5 O8 1.393(3) .
C6 H6 0.9300 .
C7 O5 1.380(2) .
C7 C12 1.387(3) .
C7 C8 1.385(3) .
C8 C9 1.374(3) .
C8 H8A 0.9300 .
C9 C10 1.391(3) .
C9 H9 0.9300 .
C10 C11 1.388(3) .
C10 C13 1.480(3) .
C11 C12 1.376(3) .
C11 H11 0.9300 .
C12 H12A 0.9300 .
C13 O6 1.202(3) .
C13 O7 1.320(3) .
C14 C15 1.379(3) .
C14 C19 1.386(3) .
C14 O8 1.387(3) .
C15 C16 1.383(3) .
C15 H15 0.9300 .
C16 C17 1.384(3) .
C16 H16 0.9300 .
C17 C18 1.386(3) .
C17 C20 1.484(3) .
C18 C19 1.380(3) .
C18 H18 0.9300 .
C19 H19 0.9300 .
C20 O9 1.213(3) .
C20 O10 1.322(3) .
C21 O4 1.260(2) .
C21 O3 1.267(2) .
Co1 O3 2.0787(14) .
Co1 O3 2.0787(14) 2_577
Co1 O2 2.0877(15) 2_577
Co1 O2 2.0878(15) .
Co1 O1 2.0944(14) 2_577
Co1 O1 2.0944(14) .
O1 H1A 0.8500 .
O1 H1B 0.8500 .
O2 H2C 0.8500 .
O2 H2D 0.8500 .
O7 H7 0.8200 .
O10 H10 0.8200 .
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
C6 C1 C2 C3 -2.5(3) .
C21 C1 C2 C3 175.2(2) .
C1 C2 C3 C4 2.4(3) .
C1 C2 C3 O5 178.90(19) .
C2 C3 C4 C5 -0.4(3) .
O5 C3 C4 C5 -177.07(19) .
C3 C4 C5 C6 -1.5(3) .
C3 C4 C5 O8 -178.02(19) .
C4 C5 C6 C1 1.4(3) .
O8 C5 C6 C1 177.86(19) .
C2 C1 C6 C5 0.7(3) .
C21 C1 C6 C5 -176.99(19) .
O5 C7 C8 C9 -175.5(2) .
C12 C7 C8 C9 0.7(4) .
C7 C8 C9 C10 -1.5(4) .
C8 C9 C10 C11 1.0(4) .
C8 C9 C10 C13 178.0(2) .
C9 C10 C11 C12 0.3(4) .
C13 C10 C11 C12 -176.6(2) .
C10 C11 C12 C7 -1.1(4) .
O5 C7 C12 C11 176.4(2) .
C8 C7 C12 C11 0.5(4) .
C11 C10 C13 O6 169.7(3) .
C9 C10 C13 O6 -7.2(4) .
C11 C10 C13 O7 -10.0(4) .
C9 C10 C13 O7 173.0(2) .
C19 C14 C15 C16 -3.1(4) .
O8 C14 C15 C16 173.3(2) .
C14 C15 C16 C17 1.4(4) .
C15 C16 C17 C18 1.0(4) .
C15 C16 C17 C20 -176.7(2) .
C16 C17 C18 C19 -1.8(4) .
C20 C17 C18 C19 175.8(2) .
C17 C18 C19 C14 0.2(3) .
C15 C14 C19 C18 2.3(3) .
O8 C14 C19 C18 -174.3(2) .
C16 C17 C20 O9 2.7(4) .
C18 C17 C20 O9 -175.0(2) .
C16 C17 C20 O10 -178.7(2) .
C18 C17 C20 O10 3.7(3) .
C6 C1 C21 O4 155.9(2) .
C2 C1 C21 O4 -21.7(3) .
C6 C1 C21 O3 -22.2(3) .
C2 C1 C21 O3 160.2(2) .
O4 C21 O3 Co1 -25.0(3) .
C1 C21 O3 Co1 152.98(14) .
O3 Co1 O3 C21 -3(24) 2_577
O2 Co1 O3 C21 -44.58(17) 2_577
O2 Co1 O3 C21 135.42(17) .
O1 Co1 O3 C21 45.08(17) 2_577
O1 Co1 O3 C21 -134.92(17) .
C12 C7 O5 C3 11.9(3) .
C8 C7 O5 C3 -172.1(2) .
C2 C3 O5 C7 51.5(3) .
C4 C3 O5 C7 -131.8(2) .
C15 C14 O8 C5 25.3(3) .
C19 C14 O8 C5 -158.2(2) .
C6 C5 O8 C14 70.9(3) .
C4 C5 O8 C14 -112.5(2) .
