#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:09:40 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179654 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/07/4510750.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_4510750
loop_
_publ_author_name
'Zhao, Shu-Na'
'Su, Sheng-Qun'
'Song, Xue-Zhi'
'Zhu, Min'
'Hao, Zhao-Min'
'Meng, Xing'
'Song, Shu-Yan'
'Zhang, Hong-Jie'
_publ_section_title
;
 A Series of Metal--Organic Frameworks Constructed From a V-shaped
 Tripodal Carboxylate Ligand: Syntheses, Structures, Photoluminescent, and
 Magnetic Properties
;
_journal_issue                   7
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2756
_journal_paper_doi               10.1021/cg3018387
_journal_volume                  13
_journal_year                    2013
_chemical_formula_sum            'C44 H34 Co3 N6 O22'
_chemical_formula_weight         1175.56
_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                71.2450(10)
_cell_angle_beta                 70.1560(10)
_cell_angle_gamma                74.9200(10)
_cell_formula_units_Z            1
_cell_length_a                   9.6467(5)
_cell_length_b                   11.4738(7)
_cell_length_c                   12.0802(7)
_cell_measurement_temperature    185(2)
_cell_volume                     1173.67(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      185(2)
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '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  0.0260
_diffrn_reflns_av_sigmaI/netI    0.0603
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6559
_diffrn_reflns_theta_full        26.11
_diffrn_reflns_theta_max         26.11
_diffrn_reflns_theta_min         1.85
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.141
_exptl_absorpt_correction_T_max  0.7383
_exptl_absorpt_correction_T_min  0.7030
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.663
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             597
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.238
_refine_diff_density_min         -0.511
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     356
_refine_ls_number_reflns         4576
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0462
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0527P)²+0.9928P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1081
_refine_ls_wR_factor_ref         0.1189
_reflns_number_gt                3510
_reflns_number_total             4576
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg3018387_si_002.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/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 2281 2013-09-26 08:29:07Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4510750
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 1.1594(4) 0.2306(3) 0.4706(3) 0.0133(7) Uani 1 1 d .
C2 C 1.3212(4) 0.1825(3) 0.4228(3) 0.0143(7) Uani 1 1 d .
C3 C 1.4326(4) 0.2107(3) 0.4540(3) 0.0138(7) Uani 1 1 d .
H3 H 1.4077 0.2644 0.5039 0.017 Uiso 1 1 calc R
C4 C 1.5808(4) 0.1585(3) 0.4105(3) 0.0156(8) Uani 1 1 d .
C5 C 1.6169(4) 0.0787(3) 0.3354(3) 0.0166(8) Uani 1 1 d .
H5 H 1.7157 0.0422 0.3069 0.020 Uiso 1 1 calc R
C6 C 1.5054(4) 0.0543(3) 0.3038(3) 0.0159(8) Uani 1 1 d .
C7 C 1.3582(4) 0.1048(3) 0.3454(3) 0.0150(7) Uani 1 1 d .
H7 H 1.2844 0.0875 0.3224 0.018 Uiso 1 1 calc R
C8 C 1.6084(4) 0.0014(3) 0.1148(3) 0.0171(8) Uani 1 1 d .
C9 C 1.5860(4) 0.1243(3) 0.0457(4) 0.0211(8) Uani 1 1 d .
H9 H 1.5235 0.1862 0.0825 0.025 Uiso 1 1 calc R
C10 C 1.6569(4) 0.1540(3) -0.0779(3) 0.0204(8) Uani 1 1 d .
H10 H 1.6412 0.2363 -0.1234 0.024 Uiso 1 1 calc R
C11 C 1.7512(4) 0.0635(3) -0.1357(3) 0.0182(8) Uani 1 1 d .
C12 C 1.7725(4) -0.0596(3) -0.0674(3) 0.0196(8) Uani 1 1 d .
H12 H 1.8351 -0.1215 -0.1043 0.023 Uiso 1 1 calc R
C13 C 1.7001(4) -0.0891(3) 0.0552(4) 0.0209(8) Uani 1 1 d .
C14 C 1.8290(4) 0.0998(3) -0.2703(3) 0.0175(8) Uani 1 1 d .
C15 C 0.7072(4) 0.1765(3) 0.4460(3) 0.0147(7) Uani 1 1 d .
C16 C 1.0172(4) 0.5073(4) 0.2725(4) 0.0235(9) Uani 1 1 d .
H16 H 1.0131 0.5644 0.3140 0.028 Uiso 1 1 calc R
C17 C 0.9842(5) 0.3507(4) 0.2298(4) 0.0267(9) Uani 1 1 d .
H17 H 0.9516 0.2783 0.2374 0.032 Uiso 1 1 calc R
C18 C 1.0727(5) 0.4149(4) 0.1264(4) 0.0307(10) Uani 1 1 d .
H18 H 1.1118 0.3952 0.0516 0.037 Uiso 1 1 calc R
C19 C 1.1842(4) 0.6088(4) 0.0714(4) 0.0304(10) Uani 1 1 d .
H19A H 1.1725 0.6739 0.1104 0.036 Uiso 1 1 calc R
H19B H 1.1498 0.6467 -0.0009 0.036 Uiso 1 1 calc R
C20 C 1.3477(5) 0.5516(4) 0.0350(4) 0.0261(9) Uani 1 1 d .
C21 C 1.4259(5) 0.4922(4) 0.1205(4) 0.0345(11) Uani 1 1 d .
H21 H 1.3768 0.4865 0.2025 0.041 Uiso 1 1 calc R
C22 C 1.4234(5) 0.5593(4) -0.0864(4) 0.0317(10) Uani 1 1 d .
H22 H 1.3731 0.5991 -0.1456 0.038 Uiso 1 1 calc R
N1 N 1.7237(4) -0.2197(3) 0.1242(3) 0.0294(8) Uani 1 1 d .
N2 N 0.9500(3) 0.4086(3) 0.3218(3) 0.0197(7) Uani 1 1 d .
N3 N 1.0924(4) 0.5149(3) 0.1549(3) 0.0232(7) Uani 1 1 d .
O1 O 1.1166(3) 0.3262(2) 0.5118(2) 0.0182(6) Uani 1 1 d .
O2 O 1.0631(3) 0.1766(2) 0.4652(2) 0.0152(5) Uani 1 1 d .
O1W O 0.4555(4) 0.5070(3) 0.6472(3) 0.0326(8) Uani 1 1 d .
O3 O 1.5409(3) -0.0349(2) 0.2364(2) 0.0191(6) Uani 1 1 d .
O4 O 1.6226(5) -0.2620(3) 0.2063(4) 0.0612(11) Uani 1 1 d .
O5 O 1.8461(4) -0.2823(3) 0.0913(3) 0.0616(11) Uani 1 1 d .
O6 O 1.8890(3) 0.0124(2) -0.3219(2) 0.0177(6) Uani 1 1 d .
O7 O 1.8245(3) 0.2154(2) -0.3174(2) 0.0222(6) Uani 1 1 d .
O8 O 0.6928(3) 0.2736(2) 0.4805(2) 0.0197(6) Uani 1 1 d .
O9 O 0.8205(3) 0.0939(2) 0.4365(2) 0.0215(6) Uani 1 1 d .
O10 O 0.7529(4) 0.4700(3) 0.5617(3) 0.0263(7) Uani 1 1 d .
Co1 Co 1.0000 0.0000 0.5000 0.01196(17) Uani 1 2 d S
Co2 Co 0.87567(5) 0.31618(4) 0.50625(5) 0.01502(15) Uani 1 1 d .
H1A H 0.405(6) 0.564(5) 0.600(5) 0.057(17) Uiso 1 1 d .
H1B H 0.412(6) 0.459(5) 0.679(5) 0.047(19) Uiso 1 1 d .
H10A H 0.665(7) 0.477(5) 0.579(5) 0.059(19) Uiso 1 1 d .
H10B H 0.773(5) 0.532(4) 0.535(4) 0.025(14) Uiso 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'
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 C1 O2 119.7(3) . .
O1 C1 C2 121.4(3) . .
O2 C1 C2 118.9(3) . .
C3 C2 C7 120.3(3) . .
C3 C2 C1 122.7(3) . .
C7 C2 C1 117.0(3) . .
C4 C3 C2 119.9(3) . .
C3 C4 C5 119.6(3) . .
C3 C4 C15 123.6(3) . 1_655
C5 C4 C15 116.6(3) . 1_655
C6 C5 C4 119.5(3) . .
C7 C6 C5 122.0(3) . .
C7 C6 O3 118.6(3) . .
C5 C6 O3 119.1(3) . .
C6 C7 C2 118.7(3) . .
O3 C8 C9 123.1(3) . .
O3 C8 C13 118.7(3) . .
C9 C8 C13 118.1(3) . .
C10 C9 C8 119.9(3) . .
C9 C10 C11 121.4(3) . .
C12 C11 C10 118.9(3) . .
C12 C11 C14 121.0(3) . .
C10 C11 C14 120.0(3) . .
C13 C12 C11 119.5(3) . .
C12 C13 C8 122.1(3) . .
C12 C13 N1 118.1(3) . .
C8 C13 N1 119.8(3) . .
O6 C14 O7 127.9(3) . .
O6 C14 C11 116.9(3) . .
O7 C14 C11 115.2(3) . .
O9 C15 O8 125.3(3) . .
O9 C15 C4 115.9(3) . 1_455
O8 C15 C4 118.8(3) . 1_455
N2 C16 N3 111.5(3) . .
C18 C17 N2 109.9(3) . .
C17 C18 N3 105.9(4) . .
N3 C19 C20 111.5(3) . .
C21 C20 C22 118.3(4) . .
C21 C20 C19 121.5(4) . .
C22 C20 C19 120.2(4) . .
C20 C21 C22 121.3(4) . 2_865
C20 C22 C21 120.4(4) . 2_865
O4 N1 O5 123.1(4) . .
O4 N1 C13 119.8(3) . .
O5 N1 C13 117.0(4) . .
C16 N2 C17 105.3(3) . .
C16 N2 Co2 128.8(3) . .
C17 N2 Co2 122.5(3) . .
C16 N3 C18 107.4(3) . .
C16 N3 C19 127.4(3) . .
C18 N3 C19 125.2(4) . .
C1 O1 Co2 84.8(2) . .
C1 O2 Co2 96.6(2) . .
C1 O2 Co1 144.7(2) . .
Co2 O2 Co1 112.13(10) . .
C8 O3 C6 117.3(3) . .
C14 O6 Co1 135.6(2) . 1_654
C14 O7 Co2 131.6(2) . 1_654
C15 O8 Co2 120.2(2) . .
C15 O9 Co1 146.5(2) . .
O9 Co1 O9 180.0 2_756 .
O9 Co1 O6 86.17(10) 2_756 1_456
O9 Co1 O6 93.83(10) . 1_456
O9 Co1 O6 93.83(10) 2_756 2_855
O9 Co1 O6 86.17(10) . 2_855
O6 Co1 O6 180.0 1_456 2_855
O9 Co1 O2 92.02(9) 2_756 .
O9 Co1 O2 87.98(9) . .
O6 Co1 O2 87.79(9) 1_456 .
O6 Co1 O2 92.21(9) 2_855 .
O9 Co1 O2 87.98(9) 2_756 2_756
O9 Co1 O2 92.02(9) . 2_756
O6 Co1 O2 92.21(9) 1_456 2_756
O6 Co1 O2 87.79(9) 2_855 2_756
O2 Co1 O2 180.0 . 2_756
O10 Co2 O7 88.74(12) . 1_456
O10 Co2 O8 92.68(12) . .
O7 Co2 O8 91.03(11) 1_456 .
O10 Co2 N2 96.00(13) . .
O7 Co2 N2 174.15(11) 1_456 .
O8 Co2 N2 92.15(11) . .
O10 Co2 O2 158.77(12) . .
O7 Co2 O2 89.41(10) 1_456 .
O8 Co2 O2 108.50(9) . .
N2 Co2 O2 84.93(11) . .
O10 Co2 O1 100.88(11) . .
O7 Co2 O1 91.51(10) 1_456 .
O8 Co2 O1 166.25(9) . .
N2 Co2 O1 84.26(11) . .
O2 Co2 O1 58.03(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.264(4) .
C1 O2 1.272(4) .
C1 C2 1.490(5) .
C2 C3 1.391(5) .
C2 C7 1.394(5) .
C3 C4 1.388(5) .
C4 C5 1.391(5) .
C4 C15 1.503(5) 1_655
C5 C6 1.374(5) .
C6 C7 1.371(5) .
C6 O3 1.411(4) .
C8 O3 1.361(4) .
C8 C9 1.392(5) .
C8 C13 1.397(5) .
C9 C10 1.384(5) .
C10 C11 1.392(5) .
C11 C12 1.390(5) .
C11 C14 1.510(5) .
C12 C13 1.376(5) .
C13 N1 1.463(5) .
C14 O6 1.258(4) .
C14 O7 1.260(4) .
C15 O9 1.246(4) .
C15 O8 1.269(4) .
C15 C4 1.503(5) 1_455
C16 N2 1.321(5) .
C16 N3 1.344(5) .
C17 C18 1.357(6) .
C17 N2 1.378(5) .
C18 N3 1.372(5) .
C19 N3 1.467(5) .
C19 C20 1.512(6) .
C20 C21 1.382(6) .
C20 C22 1.384(6) .
C21 C22 1.391(6) 2_865
C22 C21 1.391(6) 2_865
N1 O4 1.204(5) .
N1 O5 1.221(5) .
N2 Co2 2.096(3) .
O1 Co2 2.381(2) .
O2 Co2 2.116(2) .
O2 Co1 2.138(2) .
O6 Co1 2.086(2) 1_654
O7 Co2 2.029(3) 1_654
O8 Co2 2.089(2) .
O9 Co1 2.036(2) .
O10 Co2 2.024(3) .
Co1 O9 2.036(2) 2_756
Co1 O6 2.086(2) 1_456
Co1 O6 2.086(2) 2_855
Co1 O2 2.138(2) 2_756
Co2 O7 2.029(3) 1_456
