#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:43:04 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180401 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/70/7207041.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_7207041
loop_
_publ_author_name
'Haldar, Ritesh'
'Maji, Tapas Kumar'
_publ_section_title
;
 Selective carbon dioxide uptake and crystal-to-crystal transformation:
 porous 3D framework to 1D chain triggered by conformational change of the
 spacer
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              684
_journal_paper_doi               10.1039/c1ce05847a
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C26 H24 N7 Co, C2 N3, 4(O)'
_chemical_formula_sum            'C28 H24 Co N10 O4'
_chemical_formula_weight         623.50
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 100.555(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.5114(7)
_cell_length_b                   20.0115(8)
_cell_length_c                   8.7093(3)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.1
_cell_volume                     3171.7(2)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker,2000)'
_computing_data_reduction        'SAINT (Bruker,2000)'
_computing_molecular_graphics    'Mercury 1.4.1'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-92 (Altomare et al. 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0514
_diffrn_reflns_av_sigmaI/netI    0.0449
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            23902
_diffrn_reflns_theta_full        32.10
_diffrn_reflns_theta_max         32.10
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    0.589
_exptl_absorpt_correction_T_max  0.895693
_exptl_absorpt_correction_T_min  0.523603
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1284
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.810
_refine_diff_density_min         -0.518
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     194
_refine_ls_number_reflns         5535
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0903
_refine_ls_R_factor_gt           0.0669
_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)+(0.1501P)²+0.2450P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2051
_refine_ls_wR_factor_ref         0.2256
_reflns_number_gt                4115
_reflns_number_total             5535
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05847a.txt
_cod_data_source_block           compound2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7207041
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
Co1 Co 1.0000 0.175038(19) 0.7500 0.02800(15) Uani 1 2 d S
N4 N 1.08033(12) 0.25373(10) 0.7756(2) 0.0348(4) Uani 1 1 d .
N1 N 0.99885(15) 0.16809(11) 0.5075(3) 0.0417(5) Uani 1 1 d .
N3 N 0.91205(12) 0.10039(10) 0.7155(2) 0.0377(4) Uani 1 1 d .
C10 C 1.13027(16) 0.26450(14) 0.9050(3) 0.0456(6) Uani 1 1 d .
H10 H 1.1302 0.2367 0.9905 0.055 Uiso 1 1 calc R
C6 C 1.08082(18) 0.29613(15) 0.6579(3) 0.0515(7) Uani 1 1 d .
H6 H 1.0455 0.2909 0.5679 0.062 Uiso 1 1 calc R
C9 C 1.1818(2) 0.31475(16) 0.9177(4) 0.0542(8) Uani 1 1 d .
H9 H 1.2151 0.3203 1.0107 0.065 Uiso 1 1 calc R
C8 C 1.1844(2) 0.35669(17) 0.7940(4) 0.0565(8) Uani 1 1 d .
C5 C 0.85007(17) 0.11052(15) 0.7675(4) 0.0491(6) Uani 1 1 d .
H5 H 0.8442 0.1508 0.8171 0.059 Uiso 1 1 calc R
C7 C 1.1309(2) 0.34736(19) 0.6624(4) 0.0647(10) Uani 1 1 d .
H7 H 1.1288 0.3756 0.5770 0.078 Uiso 1 1 calc R
C1 C 0.91793(18) 0.04224(15) 0.6431(4) 0.0517(7) Uani 1 1 d .
H1 H 0.9596 0.0347 0.6001 0.062 Uiso 1 1 calc R
C3 C 0.8017(2) 0.00257(19) 0.6835(4) 0.0677(10) Uani 1 1 d .
C2 C 0.8649(2) -0.00730(16) 0.6292(5) 0.0658(10) Uani 1 1 d .
H2 H 0.8727 -0.0477 0.5822 0.079 Uiso 1 1 calc R
C13 C 0.9996(2) 0.15246(17) 0.3836(3) 0.0545(8) Uani 1 1 d .
N2 N 1.0148(11) 0.1253(3) 0.2545(16) 0.149(7) Uani 0.50 1 d P
C12 C 1.2435(3) 0.4491(3) 0.6636(6) 0.102(2) Uani 1 1 d .
H12A H 1.1958 0.4699 0.6309 0.122 Uiso 1 1 calc R
H12B H 1.2516 0.4190 0.5811 0.122 Uiso 1 1 calc R
C4 C 0.7934(2) 0.0642(2) 0.7518(4) 0.0636(9) Uani 1 1 d .
H4 H 0.7502 0.0744 0.7868 0.076 Uiso 1 1 calc R
C11 C 1.2424(3) 0.4100(2) 0.8066(5) 0.0807(13) Uani 1 1 d .
H11A H 1.2357 0.4406 0.8892 0.097 Uiso 1 1 calc R
H11B H 1.2901 0.3890 0.8378 0.097 Uiso 1 1 calc R
N5 N 1.1464(9) 0.251(2) 0.3072(17) 0.58(3) Uani 1 1 d .
N6 N 1.249(2) 0.2889(9) 0.428(6) 0.31(2) Uani 0.50 1 d P
O1W O 1.0585(9) 0.3410(8) 0.207(2) 0.358(7) Uiso 1 1 d .
C14 C 1.2025(9) 0.2533(13) 0.392(3) 0.260(11) Uani 1 1 d .
O2W O 1.0519(11) 0.4505(13) 0.028(2) 0.527(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
N1 Co1 N1 172.46(12) . 2_756
N1 Co1 N4 91.83(9) . .
N1 Co1 N4 93.70(9) 2_756 .
N1 Co1 N4 93.70(9) . 2_756
N1 Co1 N4 91.83(8) 2_756 2_756
N4 Co1 N4 85.77(11) . 2_756
N1 Co1 N3 86.96(9) . .
N1 Co1 N3 87.89(9) 2_756 .
N4 Co1 N3 175.67(8) . .
N4 Co1 N3 90.15(9) 2_756 .
N1 Co1 N3 87.89(9) . 2_756
N1 Co1 N3 86.96(9) 2_756 2_756
N4 Co1 N3 90.15(9) . 2_756
N4 Co1 N3 175.67(8) 2_756 2_756
N3 Co1 N3 93.96(12) . 2_756
C6 N4 C10 116.4(2) . .
C6 N4 Co1 119.28(18) . .
C10 N4 Co1 124.32(17) . .
C13 N1 Co1 167.6(2) . .
C5 N3 C1 116.4(2) . .
C5 N3 Co1 121.20(18) . .
C1 N3 Co1 122.4(2) . .
N4 C10 C9 123.2(3) . .
N4 C6 C7 123.4(3) . .
C8 C9 C10 120.4(3) . .
C9 C8 C7 116.5(3) . .
C9 C8 C11 120.2(3) . .
C7 C8 C11 123.3(3) . .
N3 C5 C4 123.4(3) . .
C6 C7 C8 120.0(3) . .
N3 C1 C2 123.1(3) . .
C2 C3 C4 116.7(3) . .
C2 C3 C12 120.1(4) . 3_445
C4 C3 C12 123.1(4) . 3_445
C3 C2 C1 120.6(3) . .
N1 C13 N2 164.8(8) . 2_755
N1 C13 N2 165.7(8) . .
N2 C13 N2 23.6(18) 2_755 .
N2 N2 C13 81(3) 2_755 2_755
N2 N2 C13 76(3) 2_755 .
C13 N2 C13 125.0(6) 2_755 .
C11 C12 C3 113.6(3) . 3
C5 C4 C3 119.6(3) . .
C12 C11 C8 115.8(3) . .
C14 N6 C14 100(3) . 7_756
N6 C14 N5 139(5) . .
N6 C14 N6 80(3) . 7_756
N5 C14 N6 139(3) . 7_756
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N1 2.113(2) .
Co1 N1 2.113(2) 2_756
Co1 N4 2.149(2) .
Co1 N4 2.149(2) 2_756
Co1 N3 2.189(2) .
Co1 N3 2.189(2) 2_756
N4 C6 1.332(3) .
N4 C10 1.338(3) .
N1 C13 1.126(4) .
N3 C5 1.324(4) .
N3 C1 1.337(4) .
C10 C9 1.377(4) .
C6 C7 1.378(4) .
C9 C8 1.374(4) .
C8 C7 1.382(5) .
C8 C11 1.504(4) .
C5 C4 1.387(4) .
C1 C2 1.385(4) .
C3 C2 1.353(6) .
C3 C4 1.391(6) .
C3 C12 1.506(5) 3_445
C13 N2 1.302(12) 2_755
C13 N2 1.325(13) .
N2 N2 0.54(4) 2_755
N2 C13 1.302(12) 2_755
C12 C11 1.474(6) .
C12 C3 1.506(5) 3
N5 C14 1.16(2) .
N6 C14 1.12(4) .
N6 C14 1.86(4) 7_756
C14 N6 1.86(4) 7_756
