#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:00:24 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180407 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/76/7207613.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_7207613
loop_
_publ_author_name
'Liu, Jian-Qiang'
'Wang, Yao-Yu'
'Wu, Tie'
'Wu, Jian'
_publ_section_title
;
 Control over multifarious entangled Co(ii) metal--organic frameworks:
 role of steric bulk and molar ratio of organic ligands
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              2906
_journal_paper_doi               10.1039/c2ce06509f
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C29 H32 Co N4 O6'
_chemical_formula_sum            'C29 H32 Co N4 O6'
_chemical_formula_weight         591.52
_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                99.035(2)
_cell_angle_beta                 98.947(2)
_cell_angle_gamma                95.887(2)
_cell_formula_units_Z            2
_cell_length_a                   8.2543(11)
_cell_length_b                   12.6631(16)
_cell_length_c                   14.1054(18)
_cell_measurement_reflns_used    5015
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.19
_cell_measurement_theta_min      2.01
_cell_volume                     1426.1(3)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        APEX2
_computing_molecular_graphics    APEX2
_computing_publication_material  APEX2
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker APEX SMART II'
_diffrn_measurement_method       ω
_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  0.0223
_diffrn_reflns_av_sigmaI/netI    0.0483
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7189
_diffrn_reflns_theta_full        25.19
_diffrn_reflns_theta_max         25.19
_diffrn_reflns_theta_min         2.01
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.650
_exptl_absorpt_correction_T_max  0.9260
_exptl_absorpt_correction_T_min  0.8543
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             618
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.246
_refine_diff_density_min         -0.310
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.851
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         5003
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.851
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0435
_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)+(0.1200P)²+0.0100P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1306
_refine_ls_wR_factor_ref         0.1498
_reflns_number_gt                3795
_reflns_number_total             5003
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce06509f.txt
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               7207613
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
C23 C 0.5028(4) 0.0488(2) 0.5399(3) 0.0604(8) Uani 1 1 d .
H23A H 0.4856 0.0235 0.5994 0.073 Uiso 1 1 calc R
H23B H 0.6123 0.0896 0.5521 0.073 Uiso 1 1 calc R
C29 C -0.0442(4) 0.5311(3) 0.0369(3) 0.0686(10) Uani 1 1 d .
H29A H -0.1172 0.5741 0.0036 0.082 Uiso 1 1 calc R
H29B H -0.1120 0.4801 0.0637 0.082 Uiso 1 1 calc R
C28 C 0.0735(5) 0.6046(3) 0.1199(3) 0.0691(10) Uani 1 1 d .
H28A H 0.1446 0.6539 0.0934 0.083 Uiso 1 1 calc R
H28B H 0.0103 0.6471 0.1604 0.083 Uiso 1 1 calc R
O5 O 0.7346(3) 1.33171(19) 1.19006(18) 0.0692(6) Uani 1 1 d .
C17 C 0.6556(5) 1.2709(3) 1.1122(3) 0.0657(9) Uani 1 1 d .
C14 C 0.7603(4) 1.2135(3) 1.0481(3) 0.0601(8) Uani 1 1 d .
C13 C 0.9301(4) 1.2223(3) 1.0729(2) 0.0592(8) Uani 1 1 d .
H13 H 0.9815 1.2623 1.1331 0.071 Uiso 1 1 calc R
C12 C 1.0261(4) 1.1738(3) 1.0116(2) 0.0618(8) Uani 1 1 d .
H12 H 1.1404 1.1805 1.0302 0.074 Uiso 1 1 calc R
C15 C 0.6856(5) 1.1508(3) 0.9597(3) 0.0759(11) Uani 1 1 d .
H15 H 0.5710 1.1415 0.9424 0.091 Uiso 1 1 calc R
C16 C 0.7787(5) 1.1023(3) 0.8973(3) 0.0819(12) Uani 1 1 d .
H16 H 0.7265 1.0607 0.8380 0.098 Uiso 1 1 calc R
C11 C 0.9492(4) 1.1146(3) 0.9213(3) 0.0660(9) Uani 1 1 d .
O4 O 1.0286(3) 1.0691(2) 0.85063(19) 0.0840(8) Uani 1 1 d .
C10 C 1.2064(4) 1.0755(3) 0.8708(3) 0.0698(10) Uani 1 1 d .
H10A H 1.2400 1.0279 0.9156 0.084 Uiso 1 1 calc R
H10B H 1.2558 1.1486 0.8995 0.084 Uiso 1 1 calc R
C9 C 1.2591(5) 1.0417(3) 0.7745(3) 0.0700(10) Uani 1 1 d .
H9A H 1.3788 1.0476 0.7845 0.084 Uiso 1 1 calc R
H9B H 1.2248 1.0908 0.7313 0.084 Uiso 1 1 calc R
C8 C 1.1876(4) 0.9267(3) 0.7253(2) 0.0606(8) Uani 1 1 d .
H8A H 1.2592 0.8759 0.7470 0.073 Uiso 1 1 calc R
H8B H 1.0790 0.9082 0.7410 0.073 Uiso 1 1 calc R
Co1 Co 0.59437(4) 0.39951(3) 0.27507(3) 0.04542(17) Uani 1 1 d .
N3 N 0.3814(3) 0.4631(2) 0.24018(17) 0.0487(6) Uani 1 1 d .
O1 O 0.7416(3) 0.49323(17) 0.38681(16) 0.0574(6) Uani 1 1 d .
O2 O 0.7632(3) 0.58423(19) 0.26786(17) 0.0638(6) Uani 1 1 d .
C20 C 0.4984(3) 0.2599(2) 0.4264(2) 0.0483(7) Uani 1 1 d .
O3 O 1.1763(3) 0.92379(18) 0.62286(16) 0.0649(6) Uani 1 1 d .
C1 C 0.7965(4) 0.5756(2) 0.3551(2) 0.0487(7) Uani 1 1 d .
N2 N 0.3968(3) 0.16975(19) 0.4296(2) 0.0541(7) Uani 1 1 d .
N4 N 0.1766(3) 0.5432(2) 0.18054(19) 0.0567(7) Uani 1 1 d .
C7 C 0.9582(4) 0.7600(2) 0.3982(2) 0.0516(7) Uani 1 1 d .
H7 H 0.9331 0.7669 0.3331 0.062 Uiso 1 1 calc R
C2 C 0.9043(3) 0.6642(2) 0.4269(2) 0.0428(6) Uani 1 1 d .
C3 C 0.9497(4) 0.6540(2) 0.5237(2) 0.0478(7) Uani 1 1 d .
H3 H 0.9172 0.5896 0.5434 0.057 Uiso 1 1 calc R
N1 N 0.4947(3) 0.27346(19) 0.33473(19) 0.0516(6) Uani 1 1 d .
C4 C 1.0424(4) 0.7380(2) 0.5914(2) 0.0521(7) Uani 1 1 d .
H4 H 1.0729 0.7299 0.6559 0.063 Uiso 1 1 calc R
C5 C 1.0892(4) 0.8341(2) 0.5623(2) 0.0495(7) Uani 1 1 d .
C18 C 0.3870(4) 0.1887(3) 0.2777(3) 0.0625(9) Uani 1 1 d .
H18 H 0.3598 0.1773 0.2101 0.075 Uiso 1 1 calc R
C22 C 0.3760(4) 0.1232(3) 0.5158(3) 0.0645(9) Uani 1 1 d .
H22A H 0.2662 0.0832 0.5053 0.077 Uiso 1 1 calc R
H22B H 0.3845 0.1810 0.5710 0.077 Uiso 1 1 calc R
C6 C 1.0483(4) 0.8446(2) 0.4649(2) 0.0531(8) Uani 1 1 d .
H6 H 1.0818 0.9089 0.4451 0.064 Uiso 1 1 calc R
C26 C 0.3364(4) 0.5290(3) 0.1801(2) 0.0559(8) Uani 1 1 d .
C24 C 0.2436(4) 0.4356(3) 0.2802(2) 0.0556(8) Uani 1 1 d .
H24 H 0.2390 0.3904 0.3259 0.067 Uiso 1 1 calc R
O6 O 0.5040(4) 1.2584(3) 1.0884(2) 0.0953(9) Uani 1 1 d .
C21 C 0.5905(4) 0.3340(3) 0.5145(2) 0.0587(8) Uani 1 1 d .
H21A H 0.6661 0.2960 0.5508 0.088 Uiso 1 1 calc R
H21B H 0.5140 0.3603 0.5544 0.088 Uiso 1 1 calc R
H21C H 0.6511 0.3936 0.4954 0.088 Uiso 1 1 calc R
C25 C 0.1188(4) 0.4837(3) 0.2432(2) 0.0592(8) Uani 1 1 d .
H25 H 0.0124 0.4779 0.2576 0.071 Uiso 1 1 calc R
C19 C 0.3276(4) 0.1251(3) 0.3357(3) 0.0655(9) Uani 1 1 d .
H19 H 0.2530 0.0624 0.3156 0.079 Uiso 1 1 calc R
C27 C 0.4431(5) 0.5786(4) 0.1188(3) 0.1023(17) Uani 1 1 d .
H27A H 0.5356 0.5392 0.1132 0.153 Uiso 1 1 calc R
H27B H 0.4825 0.6522 0.1484 0.153 Uiso 1 1 calc R
H27C H 0.3802 0.5764 0.0551 0.153 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'
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'
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
C22 C23 C23 114.2(4) . 2_656
C22 C23 H23A 108.7 . .
C23 C23 H23A 108.7 2_656 .
C22 C23 H23B 108.7 . .
C23 C23 H23B 108.7 2_656 .
H23A C23 H23B 107.6 . .
C28 C29 C29 113.2(4) . 2_565
C28 C29 H29A 108.9 . .
C29 C29 H29A 108.9 2_565 .
C28 C29 H29B 108.9 . .
C29 C29 H29B 108.9 2_565 .
H29A C29 H29B 107.8 . .
N4 C28 C29 111.9(3) . .
N4 C28 H28A 109.2 . .
C29 C28 H28A 109.2 . .
N4 C28 H28B 109.2 . .
C29 C28 H28B 109.2 . .
H28A C28 H28B 107.9 . .
C17 O5 Co1 114.6(2) . 1_566
O6 C17 O5 124.1(3) . .
O6 C17 C14 120.3(4) . .
O5 C17 C14 115.6(3) . .
C13 C14 C15 118.0(3) . .
C13 C14 C17 122.5(3) . .
C15 C14 C17 119.4(3) . .
C12 C13 C14 122.2(3) . .
C12 C13 H13 118.9 . .
C14 C13 H13 118.9 . .
C13 C12 C11 118.9(3) . .
C13 C12 H12 120.6 . .
C11 C12 H12 120.6 . .
C16 C15 C14 120.8(3) . .
C16 C15 H15 119.6 . .
C14 C15 H15 119.6 . .
C15 C16 C11 120.8(3) . .
C15 C16 H16 119.6 . .
C11 C16 H16 119.6 . .
O4 C11 C16 115.3(3) . .
O4 C11 C12 125.4(3) . .
C16 C11 C12 119.2(3) . .
C11 O4 C10 118.9(3) . .
O4 C10 C9 106.2(3) . .
O4 C10 H10A 110.5 . .
C9 C10 H10A 110.5 . .
O4 C10 H10B 110.5 . .
C9 C10 H10B 110.5 . .
H10A C10 H10B 108.7 . .
C10 C9 C8 113.5(3) . .
C10 C9 H9A 108.9 . .
C8 C9 H9A 108.9 . .
C10 C9 H9B 108.9 . .
C8 C9 H9B 108.9 . .
H9A C9 H9B 107.7 . .
O3 C8 C9 106.5(3) . .
O3 C8 H8A 110.4 . .
C9 C8 H8A 110.4 . .
O3 C8 H8B 110.4 . .
C9 C8 H8B 110.4 . .
H8A C8 H8B 108.6 . .
O5 Co1 O1 107.44(10) 1_544 .
O5 Co1 N3 129.74(10) 1_544 .
O1 Co1 N3 110.86(10) . .
O5 Co1 N1 103.78(10) 1_544 .
O1 Co1 N1 103.97(9) . .
N3 Co1 N1 97.31(10) . .
C26 N3 C24 105.9(3) . .
C26 N3 Co1 133.2(2) . .
C24 N3 Co1 120.9(2) . .
C1 O1 Co1 106.19(19) . .
N1 C20 N2 110.1(3) . .
N1 C20 C21 126.3(3) . .
N2 C20 C21 123.5(3) . .
C5 O3 C8 117.2(2) . .
O2 C1 O1 122.3(3) . .
O2 C1 C2 120.1(3) . .
O1 C1 C2 117.6(3) . .
C20 N2 C19 107.2(3) . .
C20 N2 C22 126.7(3) . .
C19 N2 C22 125.8(3) . .
C26 N4 C25 107.9(3) . .
C26 N4 C28 128.0(3) . .
C25 N4 C28 123.9(3) . .
C6 C7 C2 120.8(3) . .
C6 C7 H7 119.6 . .
C2 C7 H7 119.6 . .
C3 C2 C7 118.5(3) . .
C3 C2 C1 121.1(3) . .
C7 C2 C1 120.4(3) . .
C4 C3 C2 121.2(3) . .
C4 C3 H3 119.4 . .
C2 C3 H3 119.4 . .
C20 N1 C18 106.4(3) . .
C20 N1 Co1 131.8(2) . .
C18 N1 Co1 121.3(2) . .
C5 C4 C3 119.3(3) . .
C5 C4 H4 120.3 . .
C3 C4 H4 120.3 . .
O3 C5 C4 124.8(3) . .
O3 C5 C6 115.1(3) . .
C4 C5 C6 120.1(3) . .
C19 C18 N1 109.0(3) . .
C19 C18 H18 125.5 . .
N1 C18 H18 125.5 . .
N2 C22 C23 112.9(3) . .
N2 C22 H22A 109.0 . .
C23 C22 H22A 109.0 . .
N2 C22 H22B 109.0 . .
C23 C22 H22B 109.0 . .
H22A C22 H22B 107.8 . .
C7 C6 C5 119.9(3) . .
C7 C6 H6 120.1 . .
C5 C6 H6 120.1 . .
N3 C26 N4 109.9(3) . .
N3 C26 C27 125.6(3) . .
N4 C26 C27 124.6(3) . .
C25 C24 N3 109.6(3) . .
C25 C24 H24 125.2 . .
N3 C24 H24 125.2 . .
C20 C21 H21A 109.5 . .
C20 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C20 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C24 C25 N4 106.8(3) . .
C24 C25 H25 126.6 . .
N4 C25 H25 126.6 . .
C18 C19 N2 107.3(3) . .
C18 C19 H19 126.3 . .
N2 C19 H19 126.3 . .
C26 C27 H27A 109.5 . .
C26 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C26 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C23 C22 1.514(4) .
C23 C23 1.525(7) 2_656
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C29 C28 1.516(5) .
C29 C29 1.529(8) 2_565
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C28 N4 1.476(4) .
C28 H28A 0.9700 .
C28 H28B 0.9700 .
O5 C17 1.278(4) .
O5 Co1 1.956(2) 1_566
C17 O6 1.231(4) .
C17 C14 1.502(5) .
C14 C13 1.379(5) .
C14 C15 1.384(5) .
C13 C12 1.379(5) .
C13 H13 0.9300 .
C12 C11 1.392(5) .
C12 H12 0.9300 .
C15 C16 1.372(5) .
C15 H15 0.9300 .
C16 C11 1.382(5) .
C16 H16 0.9300 .
C11 O4 1.362(4) .
O4 C10 1.442(4) .
C10 C9 1.502(5) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C9 C8 1.526(4) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C8 O3 1.428(4) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
Co1 O5 1.956(2) 1_544
Co1 O1 1.973(2) .
Co1 N3 2.031(2) .
Co1 N1 2.074(3) .
N3 C26 1.319(4) .
N3 C24 1.383(4) .
O1 C1 1.267(4) .
O2 C1 1.243(4) .
C20 N1 1.327(4) .
C20 N2 1.356(4) .
C20 C21 1.482(4) .
O3 C5 1.369(3) .
C1 C2 1.495(4) .
N2 C19 1.365(4) .
N2 C22 1.458(4) .
N4 C26 1.350(4) .
N4 C25 1.357(4) .
C7 C6 1.374(4) .
C7 C2 1.390(4) .
C7 H7 0.9300 .
C2 C3 1.388(4) .
C3 C4 1.385(4) .
C3 H3 0.9300 .
N1 C18 1.379(4) .
C4 C5 1.381(4) .
C4 H4 0.9300 .
C5 C6 1.393(4) .
C18 C19 1.345(5) .
C18 H18 0.9300 .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C6 H6 0.9300 .
C26 C27 1.488(5) .
C24 C25 1.329(4) .
C24 H24 0.9300 .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
C25 H25 0.9300 .
C19 H19 0.9300 .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
