#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:48:26 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179207 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/39/4313907.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_4313907
loop_
_publ_author_name
'Junhua Luo'
'Maochun Hong'
'Ruihu Wang'
'Rong Cao'
'Lei Han'
'Daqiang Yuan'
'Zhenzhong Lin'
'Youfu Zhou'
_publ_section_title
;
 A Novel Bilayer Cobalt(II)-Organic Framework with Nanoscale Channels
 Accommodating Large Organic Molecules
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4486
_journal_page_last               4488
_journal_paper_doi               10.1021/ic034064x
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C26 H20 Co N4 O7'
_chemical_formula_weight         559.39
_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                98.26(3)
_cell_angle_beta                 108.60(3)
_cell_angle_gamma                101.28(3)
_cell_formula_units_Z            2
_cell_length_a                   9.6477(19)
_cell_length_b                   10.153(2)
_cell_length_c                   13.674(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1214.0(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0446
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5538
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    0.762
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             574
_refine_diff_density_max         1.151
_refine_diff_density_min         -0.528
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         5538
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.968
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0386
_refine_ls_shift/su_max          0.540
_refine_ls_shift/su_mean         0.018
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0675P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0930
_refine_ls_wR_factor_ref         0.1042
_reflns_number_gt                4236
_reflns_number_total             5538
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034064xsi20030121_100625.cif
_cod_data_source_block           b
_cod_original_cell_volume        1213.9(4)
_cod_database_code               4313907
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co -0.15857(3) 0.11353(3) -0.04842(2) 0.02173(10) Uani 1 1 d . . .
O1 O -0.07163(17) -0.15831(15) 0.00542(13) 0.0319(4) Uani 1 1 d . . .
O2 O -0.27002(17) -0.08978(14) -0.08517(12) 0.0293(3) Uani 1 1 d . . .
O3 O -0.36790(19) -0.80812(15) -0.09040(14) 0.0363(4) Uani 1 1 d . . .
O4 O -0.13945(19) -0.67084(16) -0.03243(14) 0.0376(4) Uani 1 1 d . . .
O5 O -0.8011(2) -0.6092(2) -0.2066(2) 0.0732(7) Uani 1 1 d . . .
O6 O -0.7701(2) -0.3950(2) -0.19883(19) 0.0633(6) Uani 1 1 d . . .
O7 O -0.7342(4) 0.2825(4) 0.5894(3) 0.1283(13) Uani 1 1 d . . .
N1 N -0.7204(2) -0.4937(2) -0.18517(16) 0.0352(5) Uani 1 1 d . . .
N2 N -0.1511(2) 0.11986(18) 0.11054(14) 0.0297(4) Uani 1 1 d . . .
N3 N -0.1779(2) 0.08757(18) 0.78881(14) 0.0299(4) Uani 1 1 d . . .
N4 N -0.4546(4) 0.3454(3) 0.5567(3) 0.0837(10) Uani 1 1 d . . .
C1 C -0.3084(2) -0.3231(2) -0.07479(16) 0.0239(4) Uani 1 1 d . . .
C2 C -0.2485(2) -0.43525(19) -0.05667(16) 0.0250(4) Uani 1 1 d . . .
H2A H -0.1442 -0.4220 -0.0270 0.030 Uiso 1 1 calc R . .
H4A H -0.5646 -0.6747 -0.1419 0.030 Uiso 1 1 d R . .
H6A H -0.5058 -0.2681 -0.1301 0.030 Uiso 1 1 d R . .
H9A H 0.0550 0.2370 0.1832 0.030 Uiso 1 1 d R . .
H10A H 0.0731 0.2319 0.3526 0.030 Uiso 1 1 d R . .
H12A H -0.0257 0.1637 0.4811 0.030 Uiso 1 1 d R . .
H13A H -0.3188 -0.0035 0.4113 0.030 Uiso 1 1 d R . .
H15A H 0.0058 0.1906 0.6431 0.030 Uiso 1 1 d R . .
H16A H 0.0209 0.2079 0.8143 0.030 Uiso 1 1 d R . .
H17A H -0.3804 -0.0392 0.7269 0.030 Uiso 1 1 d R . .
H18A H -0.4064 -0.0638 0.5533 0.030 Uiso 1 1 d R . .
H19A H -0.3522 -0.0065 0.2397 0.030 Uiso 1 1 d R . .
H20A H -0.3567 0.0028 0.0732 0.030 Uiso 1 1 d R . .
H21A H -0.5296 0.3180 0.4035 0.030 Uiso 1 1 d R . .
H22A H -0.3069 0.3909 0.3814 0.030 Uiso 1 1 d R . .
H24A H 0.0636 0.5240 0.6054 0.030 Uiso 1 1 d R . .
H25A H -0.1045 0.4705 0.6947 0.030 Uiso 1 1 d R . .
H26A H -0.3326 0.3904 0.7055 0.030 Uiso 1 1 d R . .
C3 C -0.3444(2) -0.5678(2) -0.08282(17) 0.0260(4) Uani 1 1 d . . .
C4 C -0.4997(3) -0.5875(2) -0.12491(17) 0.0282(5) Uani 1 1 d . . .
C5 C -0.5559(2) -0.4741(2) -0.14105(17) 0.0281(5) Uani 1 1 d . . .
C6 C -0.4642(2) -0.3425(2) -0.11744(17) 0.0266(4) Uani 1 1 d . . .
C7 C -0.2074(2) -0.17938(19) -0.04922(16) 0.0225(4) Uani 1 1 d . . .
C8 C -0.2798(3) -0.6903(2) -0.06684(17) 0.0286(5) Uani 1 1 d . . .
C9 C -0.0273(3) 0.1862(2) 0.19479(19) 0.0344(5) Uani 1 1 d . . .
C10 C -0.0157(3) 0.1841(3) 0.29731(19) 0.0383(6) Uani 1 1 d . . .
C11 C -0.1371(3) 0.1108(2) 0.31809(18) 0.0354(5) Uani 1 1 d . . .
C12 C -0.1212(3) 0.1119(3) 0.42834(19) 0.0412(6) Uani 1 1 d . . .
C13 C -0.2241(3) 0.0525(3) 0.46340(19) 0.0412(6) Uani 1 1 d . . .
C14 C -0.2043(3) 0.0628(2) 0.57560(18) 0.0351(5) Uani 1 1 d . . .
C15 C -0.0758(3) 0.1436(3) 0.6579(2) 0.0438(6) Uani 1 1 d . . .
C16 C -0.0670(3) 0.1530(3) 0.76089(19) 0.0411(6) Uani 1 1 d . . .
C17 C -0.3015(3) 0.0087(3) 0.7100(2) 0.0390(6) Uani 1 1 d . . .
C18 C -0.3184(3) -0.0063(3) 0.60481(19) 0.0435(6) Uani 1 1 d . . .
C19 C -0.2669(3) 0.0424(3) 0.2305(2) 0.0396(6) Uani 1 1 d . . .
C20 C -0.2690(3) 0.0494(3) 0.13028(19) 0.0367(5) Uani 1 1 d . . .
C21 C -0.4417(5) 0.3491(4) 0.4641(4) 0.0787(11) Uani 1 1 d . . .
C22 C -0.3085(5) 0.3940(4) 0.4494(3) 0.0715(10) Uani 1 1 d . . .
C23 C -0.1762(4) 0.4416(3) 0.5359(3) 0.0652(9) Uani 1 1 d . . .
C24 C -0.0157(6) 0.4960(4) 0.5383(3) 0.0893(13) Uani 1 1 d . . .
C25 C -0.1894(5) 0.4394(4) 0.6332(3) 0.0758(10) Uani 1 1 d . . .
C26 C -0.3284(6) 0.3908(5) 0.6381(3) 0.0862(12) 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 0.0033 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
_geom_angle_publ_flag
O2 Co1 O1 116.57(7) . 2 ?
O2 Co1 O4 155.66(6) . 1_565 ?
O1 Co1 O4 87.67(7) 2 1_565 ?
O2 Co1 N2 88.08(7) . . ?
O1 Co1 N2 93.51(8) 2 . ?
O4 Co1 N2 92.79(7) 1_565 . ?
O2 Co1 N3 86.59(7) . 1_554 ?
O1 Co1 N3 89.13(8) 2 1_554 ?
O4 Co1 N3 91.96(8) 1_565 1_554 ?
N2 Co1 N3 174.66(7) . 1_554 ?
O2 Co1 O3 95.80(6) . 1_565 ?
O1 Co1 O3 147.32(6) 2 1_565 ?
O4 Co1 O3 59.87(6) 1_565 1_565 ?
N2 Co1 O3 91.87(7) . 1_565 ?
N3 Co1 O3 88.40(8) 1_554 1_565 ?
O2 Co1 C8 125.79(7) . 1_565 ?
O1 Co1 C8 117.40(7) 2 1_565 ?
O4 Co1 C8 29.87(7) 1_565 1_565 ?
N2 Co1 C8 93.42(7) . 1_565 ?
N3 Co1 C8 89.48(8) 1_554 1_565 ?
O3 Co1 C8 30.01(7) 1_565 1_565 ?
C7 O1 Co1 160.69(15) . 2 ?
C7 O2 Co1 122.45(14) . . ?
C8 O3 Co1 86.26(14) . 1_545 ?
C8 O4 Co1 91.70(13) . 1_545 ?
O6 N1 O5 122.5(2) . . ?
O6 N1 C5 119.1(2) . . ?
O5 N1 C5 118.3(2) . . ?
C9 N2 C20 116.5(2) . . ?
C9 N2 Co1 122.30(16) . . ?
C20 N2 Co1 121.03(16) . . ?
C17 N3 C16 116.3(2) . . ?
C17 N3 Co1 122.40(16) . 1_556 ?
C16 N3 Co1 121.27(16) . 1_556 ?
C26 N4 C21 115.3(4) . . ?
C6 C1 C2 119.87(19) . . ?
C6 C1 C7 118.72(18) . . ?
C2 C1 C7 121.41(19) . . ?
C1 C2 C3 120.32(19) . . ?
C4 C3 C2 119.95(19) . . ?
C4 C3 C8 119.54(19) . . ?
C2 C3 C8 120.5(2) . . ?
C3 C4 C5 118.42(19) . . ?
C6 C5 C4 123.0(2) . . ?
C6 C5 N1 118.2(2) . . ?
C4 C5 N1 118.86(19) . . ?
C5 C6 C1 118.44(19) . . ?
O1 C7 O2 125.36(19) . . ?
O1 C7 C1 118.34(18) . . ?
O2 C7 C1 116.30(18) . . ?
O4 C8 O3 122.1(2) . . ?
O4 C8 C3 118.45(19) . . ?
O3 C8 C3 119.4(2) . . ?
O4 C8 Co1 58.42(11) . 1_545 ?
O3 C8 Co1 63.73(12) . 1_545 ?
C3 C8 Co1 175.21(16) . 1_545 ?
N2 C9 C10 123.6(2) . . ?
C9 C10 C11 120.1(2) . . ?
C10 C11 C19 116.5(2) . . ?
C10 C11 C12 118.6(2) . . ?
C19 C11 C12 124.9(2) . . ?
C13 C12 C11 127.3(2) . . ?
C12 C13 C14 125.0(2) . . ?
C18 C14 C15 115.9(2) . . ?
C18 C14 C13 120.7(2) . . ?
C15 C14 C13 123.3(2) . . ?
C16 C15 C14 120.4(2) . . ?
N3 C16 C15 123.6(2) . . ?
N3 C17 C18 123.5(2) . . ?
C17 C18 C14 120.3(2) . . ?
C20 C19 C11 119.7(2) . . ?
N2 C20 C19 123.6(2) . . ?
N4 C21 C22 124.7(4) . . ?
C21 C22 C23 119.4(4) . . ?
C22 C23 C25 116.1(3) . . ?
C22 C23 C24 128.4(4) . . ?
C25 C23 C24 115.5(4) . . ?
C24 C24 C23 124.2(6) 2_566 . ?
C26 C25 C23 119.3(4) . . ?
N4 C26 C25 125.2(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O2 2.0392(16) . ?
Co1 O1 2.0445(17) 2 ?
Co1 O4 2.1339(16) 1_565 ?
Co1 N2 2.1429(19) . ?
Co1 N3 2.1459(19) 1_554 ?
Co1 O3 2.2498(18) 1_565 ?
Co1 C8 2.504(2) 1_565 ?
O1 C7 1.241(3) . ?
O1 Co1 2.0445(17) 2 ?
O2 C7 1.260(2) . ?
O3 C8 1.255(3) . ?
O3 Co1 2.2498(18) 1_545 ?
O4 C8 1.248(3) . ?
O4 Co1 2.1339(16) 1_545 ?
O5 N1 1.210(3) . ?
O6 N1 1.206(3) . ?
N1 C5 1.468(3) . ?
N2 C9 1.339(3) . ?
N2 C20 1.346(3) . ?
N3 C17 1.336(3) . ?
N3 C16 1.337(3) . ?
N3 Co1 2.1459(19) 1_556 ?
N4 C26 1.305(5) . ?
N4 C21 1.316(5) . ?
C1 C6 1.390(3) . ?
C1 C2 1.393(3) . ?
C1 C7 1.510(3) . ?
C2 C3 1.400(3) . ?
C3 C4 1.384(3) . ?
C3 C8 1.508(3) . ?
C4 C5 1.381(3) . ?
C5 C6 1.380(3) . ?
C8 Co1 2.504(2) 1_545 ?
C9 C10 1.374(3) . ?
C10 C11 1.392(4) . ?
C11 C19 1.397(4) . ?
C11 C12 1.464(3) . ?
C12 C13 1.316(4) . ?
C13 C14 1.470(3) . ?
C14 C18 1.387(4) . ?
C14 C15 1.387(4) . ?
C15 C16 1.372(3) . ?
C17 C18 1.376(3) . ?
C19 C20 1.376(3) . ?
C21 C22 1.364(6) . ?
C22 C23 1.376(5) . ?
C23 C25 1.379(5) . ?
C23 C24 1.527(6) . ?
C24 C24 1.190(8) 2_566 ?
C25 C26 1.361(6) . ?
