#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:58:05 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180204 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/98/7109891.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_7109891
loop_
_publ_author_name
'Mona H. Mohamed'
'Sameh K. Elsaidi'
'Tony Pham'
'Katherine A. Forrest'
'Brant Tudor'
'Lukasz Wojtas'
'Brian Space'
'Michael J. Zaworotko'
_publ_section_title
;
 Pillar substitution modulates CO2 affinity in 'mmo' topology networks
;
_journal_name_full               Chem.Commun.
_journal_page_first              9809
_journal_paper_doi               10.1039/c3cc44745f
_journal_volume                  49
_journal_year                    2013
_chemical_formula_sum            'C24 H20 Co N4 O9.08 W'
_chemical_formula_weight         752.55
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           155
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3 2"'
_symmetry_space_group_name_H-M   'R 3 2 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            9
_cell_length_a                   21.3175(8)
_cell_length_b                   21.3175(8)
_cell_length_c                   17.9653(9)
_cell_measurement_temperature    228(2)
_cell_volume                     7070.3(5)
_computing_cell_refinement       'APEX2 (Bruker, 2010); SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_data_reduction        'SAINT (Bruker, 2009);XPREP(Sheldrick,2008)'
_computing_publication_material  'APEX2 (Bruker, 2010)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008); OLEX2 (2009)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      228(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'BRUKER SMART APEXII CCD'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0748
_diffrn_reflns_av_sigmaI/netI    0.0482
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17407
_diffrn_reflns_theta_full        68.22
_diffrn_reflns_theta_max         68.22
_diffrn_reflns_theta_min         3.43
_exptl_absorpt_coefficient_mu    11.243
_exptl_absorpt_correction_T_max  0.6033
_exptl_absorpt_correction_T_min  0.2011
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; (Sheldrick, 2003)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             3291
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.433
_refine_diff_density_min         -1.009
_refine_diff_density_rms         0.093
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.074(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         2866
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0286
_refine_ls_R_factor_gt           0.0271
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0286P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0617
_refine_ls_wR_factor_ref         0.0622
_reflns_number_gt                2755
_reflns_number_total             2866
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc44745f.txt
_cod_data_source_block           WOFOUR-1-Co
_cod_original_sg_symbol_H-M      R32
_cod_database_code               7109891
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x-y, -y, -z'
'-x, -x+y, -z'
'y, x, -z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x-y+2/3, -y+1/3, -z+1/3'
'-x+2/3, -x+y+1/3, -z+1/3'
'y+2/3, x+1/3, -z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'x-y+1/3, -y+2/3, -z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'
'y+1/3, x+2/3, -z+2/3'
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
W1 W 0.3333 0.460015(13) 0.6667 0.01875(9) Uani 1 2 d S
Co1 Co 0.28334(5) 0.3333 0.8333 0.0142(2) Uani 1 2 d S
O1 O 0.3165(2) 0.40291(19) 0.74531(19) 0.0254(8) Uani 1 1 d .
O2 O 0.2569(3) 0.4698(3) 0.6477(3) 0.0458(11) Uani 1 1 d .
N1 N 0.3291(2) 0.2704(3) 0.7871(2) 0.0226(8) Uani 1 1 d .
N2 N 0.5757(2) 0.0641(2) 0.5532(3) 0.0231(10) Uani 1 1 d .
C4 C 0.3456(3) 0.1667(3) 0.7854(3) 0.0335(13) Uani 1 1 d .
H4 H 0.3309 0.1198 0.8029 0.040 Uiso 1 1 calc R
C1 C 0.3845(3) 0.3031(3) 0.7392(3) 0.0273(12) Uani 1 1 d .
H1 H 0.3982 0.3501 0.7228 0.033 Uiso 1 1 calc R
C8 C 0.5192(4) 0.1420(4) 0.6235(4) 0.0405(16) Uani 1 1 d .
C11 C 0.5177(3) 0.0314(3) 0.5969(4) 0.0332(14) Uani 1 1 d .
H11 H 0.4956 -0.0189 0.6037 0.040 Uiso 1 1 calc R
C9 C 0.5807(4) 0.1761(3) 0.5789(4) 0.0460(17) Uani 1 1 d .
H9 H 0.6045 0.2265 0.5718 0.055 Uiso 1 1 calc R
C2 C 0.4222(4) 0.2706(3) 0.7130(3) 0.0339(13) Uani 1 1 d .
H2 H 0.4613 0.2959 0.6802 0.041 Uiso 1 1 calc R
C3 C 0.4024(3) 0.2004(3) 0.7351(3) 0.0319(13) Uani 1 1 d .
C6 C 0.4364(4) 0.1596(4) 0.7061(4) 0.0424(16) Uani 1 1 d .
H6 H 0.4192 0.1125 0.7246 0.051 Uiso 1 1 calc R
C10 C 0.6066(3) 0.1352(3) 0.5449(4) 0.0343(14) Uani 1 1 d .
H10 H 0.6479 0.1589 0.5145 0.041 Uiso 1 1 calc R
C12 C 0.4884(4) 0.0682(4) 0.6330(4) 0.0399(16) Uani 1 1 d .
H12 H 0.4476 0.0430 0.6638 0.048 Uiso 1 1 calc R
C5 C 0.3110(3) 0.2036(3) 0.8095(3) 0.0277(12) Uani 1 1 d .
H5 H 0.2726 0.1803 0.8435 0.033 Uiso 1 1 calc R
C7 C 0.4886(4) 0.1838(4) 0.6568(4) 0.0477(18) Uani 1 1 d .
H7 H 0.5082 0.2321 0.6413 0.057 Uiso 1 1 calc R
O3 O 0.6834(13) 0.3006(12) 0.4366(11) 0.079(6) Uani 0.33 1 d P
O6 O 0.6589(7) 0.6818(7) 0.5434(9) 0.085(4) Uani 0.50 1 d P
O8 O 0.5449(7) 0.6642(8) 0.6380(8) 0.080(5) Uani 0.50 1 d P
O7 O 0.5770(11) 0.6665(10) 0.5405(10) 0.103(6) Uani 0.50 1 d P
O5 O 0.7247(10) 0.3333 0.3333 0.097(13) Uani 0.33 2 d SP
O4 O 0.7586(10) 0.2908(8) 0.4711(7) 0.056(4) Uani 0.33 1 d P
O10 O 0.3333 0.6667 0.278(3) 0.086(14) Uani 0.25 3 d SP
O9 O 0.352(4) 0.634(4) 0.234(3) 0.093(18) Uiso 0.13 1 d P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -5.4734 5.5774 '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
O2 W1 O2 109.6(3) . 11_556
O2 W1 O1 108.8(2) . 11_556
O2 W1 O1 110.4(2) 11_556 11_556
O2 W1 O1 110.4(2) . .
O2 W1 O1 108.8(2) 11_556 .
O1 W1 O1 108.7(2) 11_556 .
O1 Co1 O1 178.0(2) 16_556 .
O1 Co1 N2 89.17(17) 16_556 10_456
O1 Co1 N2 89.40(16) . 10_456
O1 Co1 N2 89.40(16) 16_556 7_455
O1 Co1 N2 89.17(16) . 7_455
N2 Co1 N2 88.7(2) 10_456 7_455
O1 Co1 N1 93.07(16) 16_556 16_556
O1 Co1 N1 88.43(16) . 16_556
N2 Co1 N1 175.89(16) 10_456 16_556
N2 Co1 N1 94.77(16) 7_455 16_556
O1 Co1 N1 88.43(16) 16_556 .
O1 Co1 N1 93.07(16) . .
N2 Co1 N1 94.77(16) 10_456 .
N2 Co1 N1 175.89(16) 7_455 .
N1 Co1 N1 81.9(2) 16_556 .
W1 O1 Co1 172.6(2) . .
C5 N1 C1 117.1(5) . .
C5 N1 Co1 124.1(3) . .
C1 N1 Co1 118.3(4) . .
C10 N2 C11 117.7(5) . .
C10 N2 Co1 122.9(4) . 13_544
C11 N2 Co1 119.4(4) . 13_544
C5 C4 C3 118.8(5) . .
C5 C4 H4 120.6 . .
C3 C4 H4 120.6 . .
N1 C1 C2 122.8(6) . .
N1 C1 H1 118.6 . .
C2 C1 H1 118.6 . .
C12 C8 C9 117.1(6) . .
C12 C8 C7 122.6(6) . .
C9 C8 C7 120.3(6) . .
N2 C11 C12 123.1(6) . .
N2 C11 H11 118.5 . .
C12 C11 H11 118.5 . .
C10 C9 C8 119.5(6) . .
C10 C9 H9 120.3 . .
C8 C9 H9 120.3 . .
C1 C2 C3 120.1(5) . .
C1 C2 H2 119.9 . .
C3 C2 H2 119.9 . .
C4 C3 C2 117.3(5) . .
C4 C3 C6 118.9(6) . .
C2 C3 C6 123.8(6) . .
C7 C6 C3 125.3(7) . .
C7 C6 H6 117.4 . .
C3 C6 H6 117.4 . .
N2 C10 C9 123.0(6) . .
N2 C10 H10 118.5 . .
C9 C10 H10 118.5 . .
C8 C12 C11 119.7(6) . .
C8 C12 H12 120.2 . .
C11 C12 H12 120.2 . .
N1 C5 C4 123.9(5) . .
N1 C5 H5 118.1 . .
C4 C5 H5 118.1 . .
C6 C7 C8 125.7(7) . .
C6 C7 H7 117.1 . .
C8 C7 H7 117.1 . .
O3 O3 O3 60.001(5) 3_665 2_655
O7 O6 O6 109.6(13) . 6_556
O9 O10 O9 84(5) . 3_565
O9 O10 O9 84(5) . 2_665
O9 O10 O9 84(5) 3_565 2_665
O10 O9 O9 48(3) . 2_665
O10 O9 O9 48(3) . 3_565
O9 O9 O9 60.001(11) 2_665 3_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
W1 O2 1.777(5) .
W1 O2 1.777(5) 11_556
W1 O1 1.780(3) 11_556
W1 O1 1.780(3) .
Co1 O1 2.038(3) 16_556
Co1 O1 2.038(3) .
Co1 N2 2.175(4) 10_456
Co1 N2 2.175(4) 7_455
Co1 N1 2.179(5) 16_556
Co1 N1 2.179(5) .
N1 C5 1.337(8) .
N1 C1 1.342(7) .
N2 C10 1.324(8) .
N2 C11 1.331(8) .
N2 Co1 2.175(4) 13_544
C4 C5 1.390(8) .
C4 C3 1.389(9) .
C4 H4 0.9400 .
C1 C2 1.380(8) .
C1 H1 0.9400 .
C8 C12 1.378(10) .
C8 C9 1.392(9) .
C8 C7 1.470(8) .
C11 C12 1.385(8) .
C11 H11 0.9400 .
C9 C10 1.386(8) .
C9 H9 0.9400 .
C2 C3 1.394(9) .
C2 H2 0.9400 .
C3 C6 1.477(8) .
C6 C7 1.310(10) .
C6 H6 0.9400 .
C10 H10 0.9400 .
C12 H12 0.9400 .
C5 H5 0.9400 .
C7 H7 0.9400 .
O3 O3 1.61(4) 3_665
O3 O3 1.61(4) 2_655
O6 O7 1.61(2) .
O6 O6 1.77(3) 6_556
O8 O8 1.03(3) 10_566
O10 O9 1.25(6) .
O10 O9 1.25(6) 3_565
O10 O9 1.25(6) 2_665
O9 O9 1.66(10) 2_665
O9 O9 1.66(10) 3_565
