#------------------------------------------------------------------------------
#$Date: 2016-03-26 19:31:59 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180438 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/07/7210700.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_7210700
loop_
_publ_author_name
'He, Xiang'
'Lu, Xiao-Peng'
'Ju, Zhan-Feng'
'Li, Chun-Ju'
'Zhang, Qi-Kai'
'Li, Ming-Xing'
_publ_section_title
;
 Syntheses, structures, and photoluminescent properties of ten
 metal--organic frameworks constructed by a flexible tetracarboxylate
 ligand
;
_journal_issue                   14
_journal_name_full               CrystEngComm
_journal_page_first              2731
_journal_paper_doi               10.1039/c3ce26864k
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C76 H60 Co2 N2 O32'
_chemical_formula_weight         1631.12
_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                93.144(2)
_cell_angle_beta                 100.882(2)
_cell_angle_gamma                112.205(2)
_cell_formula_units_Z            1
_cell_length_a                   8.7504(10)
_cell_length_b                   10.7138(12)
_cell_length_c                   21.673(2)
_cell_measurement_temperature    296(2)
_cell_volume                     1829.5(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0299
_diffrn_reflns_av_sigmaI/netI    0.0677
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            9601
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    0.547
_exptl_absorpt_correction_T_max  0.9838
_exptl_absorpt_correction_T_min  0.9372
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick,1996)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.498
_refine_diff_density_min         -0.537
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.873
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     510
_refine_ls_number_reflns         6339
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.873
_refine_ls_R_factor_all          0.0900
_refine_ls_R_factor_gt           0.0594
_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)+(0.1223P)²+0.6067P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1578
_refine_ls_wR_factor_ref         0.1807
_reflns_number_gt                4403
_reflns_number_total             6339
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce26864k.txt
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1829.4(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7210700
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 0.8922(5) 0.4627(4) 0.17712(17) 0.0309(8) Uani 1 1 d .
C2 C 0.8180(5) 0.4946(4) 0.11507(18) 0.0349(9) Uani 1 1 d .
C3 C 0.9543(5) 0.3621(4) 0.17755(18) 0.0324(9) Uani 1 1 d .
H3 H 0.9495 0.3148 0.1395 0.039 Uiso 1 1 calc R
C4 C 1.0236(5) 0.3315(4) 0.23440(18) 0.0337(9) Uani 1 1 d .
C5 C 1.0858(5) 0.2212(4) 0.23466(19) 0.0368(9) Uani 1 1 d .
C6 C 1.0309(5) 0.4014(4) 0.29156(19) 0.0388(10) Uani 1 1 d .
H6 H 1.0770 0.3803 0.3298 0.047 Uiso 1 1 calc R
C7 C 0.9685(5) 0.5038(4) 0.29112(18) 0.0383(10) Uani 1 1 d .
C8 C 0.8969(5) 0.5327(4) 0.23434(18) 0.0370(9) Uani 1 1 d .
H8 H 0.8517 0.5986 0.2341 0.044 Uiso 1 1 calc R
C9 C 0.9306(7) 0.6781(5) 0.3526(2) 0.0548(13) Uani 1 1 d .
H9A H 0.8079 0.6426 0.3406 0.066 Uiso 1 1 calc R
H9B H 0.9759 0.7418 0.3241 0.066 Uiso 1 1 calc R
C10 C 0.9932(6) 0.7477(5) 0.4200(2) 0.0492(12) Uani 1 1 d .
C11 C 1.1112(8) 0.8789(6) 0.4343(2) 0.0682(16) Uani 1 1 d .
H11 H 1.1533 0.9255 0.4022 0.082 Uiso 1 1 calc R
C12 C 1.1683(8) 0.9425(6) 0.4968(2) 0.0695(16) Uani 1 1 d .
H12 H 1.2477 1.0320 0.5058 0.083 Uiso 1 1 calc R
C13 C 1.1121(6) 0.8785(5) 0.5446(2) 0.0506(12) Uani 1 1 d .
C14 C 0.9962(9) 0.7477(7) 0.5302(2) 0.096(2) Uani 1 1 d .
H14 H 0.9560 0.7014 0.5627 0.115 Uiso 1 1 calc R
C15 C 0.9361(9) 0.6814(7) 0.4681(2) 0.091(2) Uani 1 1 d .
H15 H 0.8569 0.5918 0.4595 0.109 Uiso 1 1 calc R
C16 C 1.1680(7) 0.9470(6) 0.6124(2) 0.0592(14) Uani 1 1 d .
H16A H 1.2332 1.0437 0.6144 0.071 Uiso 1 1 calc R
H16B H 1.0701 0.9348 0.6300 0.071 Uiso 1 1 calc R
C17 C 1.3101(5) 0.9152(4) 0.71203(18) 0.0392(10) Uani 1 1 d .
C18 C 1.2776(5) 1.0129(4) 0.74559(18) 0.0368(9) Uani 1 1 d .
H18 H 1.2265 1.0649 0.7241 0.044 Uiso 1 1 calc R
C19 C 1.3220(5) 1.0327(4) 0.81165(17) 0.0316(9) Uani 1 1 d .
C20 C 1.2915(5) 1.1363(4) 0.84962(18) 0.0343(9) Uani 1 1 d .
C21 C 1.3967(5) 0.9542(4) 0.84367(18) 0.0317(9) Uani 1 1 d .
H21 H 1.4237 0.9659 0.8878 0.038 Uiso 1 1 calc R
C22 C 1.4312(5) 0.8572(4) 0.80943(18) 0.0331(9) Uani 1 1 d .
C23 C 1.5091(5) 0.7740(4) 0.84568(19) 0.0369(9) Uani 1 1 d .
C24 C 1.3869(5) 0.8384(4) 0.74429(18) 0.0375(10) Uani 1 1 d .
H24 H 1.4088 0.7733 0.7215 0.045 Uiso 1 1 calc R
C25 C 0.6605(5) 0.3582(4) -0.18286(17) 0.0308(8) Uani 1 1 d .
C26 C 0.6656(5) 0.4313(4) -0.12115(18) 0.0376(10) Uani 1 1 d .
C27 C 0.7218(5) 0.2560(4) -0.18185(17) 0.0317(9) Uani 1 1 d .
H27 H 0.7662 0.2347 -0.1434 0.038 Uiso 1 1 calc R
C28 C 0.7166(5) 0.1861(4) -0.23841(17) 0.0317(9) Uani 1 1 d .
C29 C 0.7787(5) 0.0753(4) -0.23750(18) 0.0360(9) Uani 1 1 d .
C30 C 0.6518(5) 0.2187(4) -0.29662(18) 0.0373(10) Uani 1 1 d .
H30 H 0.6479 0.1716 -0.3346 0.045 Uiso 1 1 calc R
C31 C 0.5942(5) 0.3218(4) -0.29648(18) 0.0385(10) Uani 1 1 d .
C32 C 0.5955(5) 0.3901(4) -0.24011(18) 0.0379(10) Uani 1 1 d .
H32 H 0.5526 0.4574 -0.2408 0.046 Uiso 1 1 calc R
C33 C 0.5714(7) 0.3311(5) -0.40792(19) 0.0498(12) Uani 1 1 d .
H33A H 0.5060 0.2358 -0.4245 0.060 Uiso 1 1 calc R
H33B H 0.6908 0.3477 -0.4002 0.060 Uiso 1 1 calc R
C34 C 0.5320(6) 0.4190(5) -0.45494(19) 0.0453(11) Uani 1 1 d .
C35 C 0.4874(7) 0.3723(5) -0.5193(2) 0.0599(14) Uani 1 1 d .
H35 H 0.4777 0.2852 -0.5328 0.072 Uiso 1 1 calc R
C36 C 0.5430(7) 0.5475(5) -0.4363(2) 0.0604(14) Uani 1 1 d .
H36 H 0.5712 0.5806 -0.3933 0.072 Uiso 1 1 calc R
C37 C 1.0570(7) 0.7634(6) 0.0014(2) 0.0562(13) Uani 1 1 d .
C38 C 1.2202(8) 0.8737(6) 0.0035(3) 0.095(2) Uani 1 1 d .
H38A H 1.3031 0.8365 0.0007 0.143 Uiso 1 1 calc R
H38B H 1.2554 0.9339 0.0426 0.143 Uiso 1 1 calc R
H38C H 1.2094 0.9233 -0.0316 0.143 Uiso 1 1 calc R
Co1 Co 0.70621(7) 0.51807(6) -0.00046(2) 0.0349(2) Uani 1 1 d .
N1 N 0.9306(5) 0.6781(4) -0.00059(17) 0.0493(10) Uani 1 1 d .
O1 O 0.7993(4) 0.4204(3) 0.06565(12) 0.0446(7) Uani 1 1 d .
O2 O 0.7738(4) 0.5929(3) 0.11190(13) 0.0504(8) Uani 1 1 d .
O3 O 1.0705(4) 0.1537(3) 0.18374(14) 0.0478(8) Uani 1 1 d .
O4 O 1.1518(5) 0.1972(3) 0.28863(14) 0.0568(9) Uani 1 1 d .
H4 H 1.2208 0.2690 0.3098 0.085 Uiso 1 1 calc R
O5 O 0.9871(5) 0.5699(3) 0.34938(13) 0.0561(9) Uani 1 1 d .
O6 O 1.2694(4) 0.8859(4) 0.64734(13) 0.0579(9) Uani 1 1 d .
O7 O 1.2296(4) 1.2108(3) 0.81535(13) 0.0494(8) Uani 1 1 d .
H7 H 1.2128 1.2646 0.8388 0.074 Uiso 1 1 calc R
O8 O 1.3255(4) 1.1523(3) 0.90718(13) 0.0501(8) Uani 1 1 d .
O9 O 1.5478(4) 0.7913(3) 0.90318(14) 0.0506(8) Uani 1 1 d .
O10 O 1.5311(5) 0.6827(3) 0.81018(14) 0.0536(8) Uani 1 1 d .
H10 H 1.5683 0.6370 0.8328 0.080 Uiso 1 1 calc R
O11 O 0.7054(4) 0.3862(3) -0.07123(13) 0.0495(8) Uani 1 1 d .
O12 O 0.6321(4) 0.5344(3) -0.11871(15) 0.0579(9) Uani 1 1 d .
O13 O 0.8268(4) 0.0444(3) -0.18376(13) 0.0461(7) Uani 1 1 d .
H13 H 0.8616 -0.0159 -0.1884 0.069 Uiso 1 1 calc R
O14 O 0.7785(4) 0.0157(3) -0.28946(13) 0.0531(9) Uani 1 1 d .
O15 O 0.5298(4) 0.3633(3) -0.35070(13) 0.0547(9) Uani 1 1 d .
O16 O 0.5616(3) 0.6367(3) -0.00171(12) 0.0358(6) Uani 1 1 d .
H16C H 0.5604 0.6777 0.0328 0.043 Uiso 1 1 d R
H16D H 0.5043 0.6434 -0.0367 0.043 Uiso 1 1 d 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'
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'
N N 0.0061 0.0033 '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
C3 C1 C8 120.1(4) . .
C3 C1 C2 119.3(3) . .
C8 C1 C2 120.6(4) . .
O1 C2 O2 119.7(4) . .
O1 C2 C1 118.6(4) . .
O2 C2 C1 121.7(4) . .
C1 C3 C4 120.1(3) . .
C3 C4 C6 120.4(4) . .
C3 C4 C5 119.9(3) . .
C6 C4 C5 119.7(4) . .
O3 C5 O4 122.4(4) . .
O3 C5 C4 119.6(4) . .
O4 C5 C4 117.9(3) . .
C4 C6 C7 119.5(4) . .
O5 C7 C8 124.9(4) . .
O5 C7 C6 115.1(4) . .
C8 C7 C6 120.0(4) . .
C7 C8 C1 119.9(4) . .
O5 C9 C10 107.1(4) . .
C15 C10 C11 118.7(4) . .
C15 C10 C9 120.9(5) . .
C11 C10 C9 120.4(4) . .
C10 C11 C12 120.0(5) . .
C13 C12 C11 121.9(5) . .
C12 C13 C14 117.9(4) . .
C12 C13 C16 122.8(5) . .
C14 C13 C16 119.3(5) . .
C13 C14 C15 121.6(5) . .
C10 C15 C14 119.9(6) . .
O6 C16 C13 107.6(4) . .
O6 C17 C24 115.6(4) . .
O6 C17 C18 124.4(4) . .
C24 C17 C18 120.0(4) . .
C17 C18 C19 119.6(4) . .
C21 C19 C18 120.2(4) . .
C21 C19 C20 118.1(3) . .
C18 C19 C20 121.7(4) . .
O8 C20 O7 123.7(4) . .
O8 C20 C19 122.5(4) . .
O7 C20 C19 113.8(3) . .
C19 C21 C22 119.8(4) . .
C24 C22 C21 119.6(4) . .
C24 C22 C23 122.3(4) . .
C21 C22 C23 118.0(4) . .
O9 C23 O10 124.0(4) . .
O9 C23 C22 121.9(4) . .
O10 C23 C22 114.1(4) . .
C22 C24 C17 120.9(4) . .
C32 C25 C27 120.0(3) . .
C32 C25 C26 121.3(4) . .
C27 C25 C26 118.8(3) . .
O12 C26 O11 120.2(4) . .
O12 C26 C25 121.7(4) . .
O11 C26 C25 118.0(4) . .
C28 C27 C25 119.7(4) . .
C27 C28 C30 120.5(4) . .
C27 C28 C29 119.9(3) . .
C30 C28 C29 119.6(3) . .
O14 C29 O13 123.7(4) . .
O14 C29 C28 119.1(4) . .
O13 C29 C28 117.2(3) . .
C31 C30 C28 118.7(3) . .
C30 C31 O15 123.7(4) . .
C30 C31 C32 121.0(4) . .
O15 C31 C32 115.3(4) . .
C25 C32 C31 120.0(4) . .
O15 C33 C34 108.4(4) . .
C36 C34 C35 118.1(4) . .
C36 C34 C33 122.0(4) . .
C35 C34 C33 119.8(4) . .
C36 C35 C34 121.2(4) 2_664 .
C34 C36 C35 120.6(4) . 2_664
N1 C37 C38 179.6(6) . .
O11 Co1 O1 90.44(12) . .
O11 Co1 N1 99.19(14) . .
O1 Co1 N1 98.41(14) . .
O11 Co1 O16 128.99(12) . .
O1 Co1 O16 135.10(11) . .
N1 Co1 O16 95.49(13) . .
O11 Co1 O16 87.36(11) . 2_665
O1 Co1 O16 87.14(11) . 2_665
N1 Co1 O16 171.34(13) . 2_665
O16 Co1 O16 75.92(11) . 2_665
O11 Co1 O2 147.67(11) . .
O1 Co1 O2 57.28(10) . .
N1 Co1 O2 85.15(13) . .
O16 Co1 O2 81.85(10) . .
O16 Co1 O2 92.35(10) 2_665 .
C37 N1 Co1 176.9(4) . .
C2 O1 Co1 100.1(3) . .
C2 O2 Co1 82.8(2) . .
C7 O5 C9 118.4(3) . .
C17 O6 C16 117.7(3) . .
C26 O11 Co1 104.8(3) . .
C31 O15 C33 118.2(3) . .
Co1 O16 Co1 104.08(11) . 2_665
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C3 1.378(5) .
C1 C8 1.399(5) .
C1 C2 1.495(5) .
C2 O1 1.244(5) .
C2 O2 1.252(5) .
C3 C4 1.380(5) .
C4 C6 1.390(5) .
C4 C5 1.477(5) .
C5 O3 1.242(5) .
C5 O4 1.288(5) .
C6 C7 1.398(6) .
C7 O5 1.364(5) .
C7 C8 1.378(5) .
C9 O5 1.425(5) .
C9 C10 1.503(6) .
C10 C15 1.359(7) .
C10 C11 1.368(7) .
C11 C12 1.392(6) .
C12 C13 1.341(7) .
C13 C14 1.359(8) .
C13 C16 1.509(6) .
C14 C15 1.393(7) .
C16 O6 1.424(6) .
C17 O6 1.367(5) .
C17 C24 1.386(6) .
C17 C18 1.388(5) .
C18 C19 1.393(5) .
C19 C21 1.387(5) .
C19 C20 1.479(5) .
C20 O8 1.213(5) .
C20 O7 1.312(5) .
C21 C22 1.399(5) .
C22 C24 1.374(5) .
C22 C23 1.488(6) .
C23 O9 1.212(5) .
C23 O10 1.304(5) .
C25 C32 1.381(5) .
C25 C27 1.389(5) .
C25 C26 1.497(5) .
C26 O12 1.246(5) .
C26 O11 1.252(5) .
C27 C28 1.385(5) .
C28 C30 1.401(5) .
C28 C29 1.480(5) .
C29 O14 1.263(5) .
C29 O13 1.267(5) .
C30 C31 1.377(6) .
C31 O15 1.375(5) .
C31 C32 1.385(5) .
C33 O15 1.417(5) .
C33 C34 1.504(6) .
C34 C36 1.375(6) .
C34 C35 1.384(6) .
C35 C36 1.380(6) 2_664
C36 C35 1.380(6) 2_664
C37 N1 1.129(6) .
C37 C38 1.460(8) .
Co1 O11 2.025(3) .
Co1 O1 2.044(3) .
Co1 N1 2.062(4) .
Co1 O16 2.103(3) .
Co1 O16 2.315(3) 2_665
Co1 O2 2.410(3) .
O16 Co1 2.315(3) 2_665
