#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:21:14 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180423 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/92/7209251.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_7209251
loop_
_publ_author_name
'Sen, Rupam'
'Mal, Dasarath'
'Brandão, Paula'
'Rogez, Guillaume'
'Lin, Zhi'
_publ_section_title
;
 Synthesis, characterization and observation of structural diversities in
 a series of transition metal based furan dicarboxylic acid systems
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              2113
_journal_paper_doi               10.1039/c3ce26306a
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C18 H12 Co N2 O5'
_chemical_formula_weight         395.23
_chemical_name_systematic
;
?
;
_space_group_IT_number           56
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_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                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.5123(17)
_cell_length_b                   13.6834(15)
_cell_length_c                   15.2911(14)
_cell_measurement_temperature    150(2)
_cell_volume                     3664.2(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0356
_diffrn_reflns_av_sigmaI/netI    0.0375
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            19261
_diffrn_reflns_theta_full        29.12
_diffrn_reflns_theta_max         29.12
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    0.966
_exptl_absorpt_correction_T_max  0.9716
_exptl_absorpt_correction_T_min  0.6985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1608
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.250
_refine_diff_density_min         -0.338
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         4911
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          0.0963
_refine_ls_R_factor_gt           0.0645
_refine_ls_shift/su_max          0.049
_refine_ls_shift/su_mean         0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1137P)²+4.5667P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2052
_refine_ls_wR_factor_ref         0.2272
_reflns_number_gt                3427
_reflns_number_total             4911
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce26306a.txt
_cod_data_source_block           rz96_no_w
_cod_original_sg_symbol_H-M      pccn
_cod_database_code               7209251
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, 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 0.44282(3) 0.47752(4) 0.11997(3) 0.0270(2) Uani 1 1 d .
O3 O 0.55799(15) 0.4867(2) 0.1428(2) 0.0372(7) Uani 1 1 d .
C2 C 0.6023(2) 0.5129(3) 0.0830(3) 0.0288(8) Uani 1 1 d .
C3 C 0.6832(2) 0.5293(3) 0.1022(3) 0.0328(9) Uani 1 1 d .
O4 O 0.70987(14) 0.5191(2) 0.18623(17) 0.0315(6) Uani 1 1 d .
C5 C 0.7870(2) 0.5350(3) 0.1822(3) 0.0358(9) Uani 1 1 d .
C6 C 0.8089(2) 0.5541(5) 0.0990(3) 0.0528(14) Uani 1 1 d .
H6 H 0.8591 0.5681 0.0793 0.063 Uiso 1 1 calc R
C7 C 0.7417(2) 0.5492(4) 0.0474(3) 0.0494(13) Uani 1 1 d .
H7 H 0.7384 0.5581 -0.0141 0.059 Uiso 1 1 calc R
O1 O 0.41605(18) 0.4716(3) -0.0059(2) 0.0507(9) Uani 1 1 d .
O2 O 0.40340(17) 0.4665(2) 0.2462(2) 0.0449(8) Uani 1 1 d .
O5 O 0.3003(2) 0.4781(2) 0.1639(2) 0.0475(8) Uani 1 1 d .
C11 C 0.3316(2) 0.4710(3) 0.2358(3) 0.0367(9) Uani 1 1 d .
N2 N 0.4305(2) 0.6333(3) 0.1200(2) 0.0376(8) Uani 1 1 d .
C13 C 0.4825(3) 0.6939(3) 0.1556(3) 0.0440(10) Uani 1 1 d .
H13 H 0.5269 0.6662 0.1812 0.053 Uiso 1 1 calc R
C14 C 0.4745(3) 0.7944(3) 0.1567(3) 0.0469(11) Uani 1 1 d .
H14 H 0.5130 0.8340 0.1824 0.056 Uiso 1 1 calc R
C15 C 0.4103(3) 0.8371(3) 0.1203(3) 0.0426(10) Uani 1 1 d .
C16 C 0.3561(3) 0.7750(3) 0.0840(4) 0.0584(15) Uani 1 1 d .
H16 H 0.3108 0.8009 0.0588 0.070 Uiso 1 1 calc R
C17 C 0.3686(3) 0.6749(3) 0.0849(4) 0.0512(13) Uani 1 1 d .
H17 H 0.3312 0.6337 0.0592 0.061 Uiso 1 1 calc R
C18 C 0.3982(3) 0.9436(3) 0.1183(3) 0.0477(11) Uani 1 1 d .
H18 H 0.3474 0.9678 0.1165 0.057 Uiso 1 1 calc R
C19 C 0.4550(3) 1.0065(3) 0.1191(3) 0.0443(11) Uani 1 1 d .
H19 H 0.5052 0.9801 0.1211 0.053 Uiso 1 1 calc R
C20 C 0.4486(3) 1.1135(3) 0.1171(3) 0.0400(10) Uani 1 1 d .
C21 C 0.5140(3) 1.1697(4) 0.1052(4) 0.0647(16) Uani 1 1 d .
H21 H 0.5619 1.1384 0.0970 0.078 Uiso 1 1 calc R
C22 C 0.3814(3) 1.1649(4) 0.1272(4) 0.0545(14) Uani 1 1 d .
H22 H 0.3345 1.1307 0.1340 0.065 Uiso 1 1 calc R
N1 N 0.4452(2) 0.3192(3) 0.1159(2) 0.0408(9) Uani 1 1 d .
C24 C 0.5100(3) 0.2693(4) 0.1051(4) 0.0583(14) Uani 1 1 d .
H24 H 0.5559 0.3051 0.0968 0.070 Uiso 1 1 calc R
C25 C 0.3821(3) 0.2656(4) 0.1274(4) 0.0589(15) Uani 1 1 d .
H25 H 0.3351 0.2988 0.1361 0.071 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'
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
O1 Co1 O3 113.59(14) . .
O1 Co1 O2 146.01(14) . .
O3 Co1 O2 100.09(13) . .
O1 Co1 N2 90.97(15) . .
O3 Co1 N2 92.19(13) . .
O2 Co1 N2 92.21(13) . .
O1 Co1 N1 86.35(15) . .
O3 Co1 N1 92.71(13) . .
O2 Co1 N1 87.71(13) . .
N2 Co1 N1 175.04(14) . .
C2 O3 Co1 120.2(3) . .
O1 C2 O3 125.7(4) 5_665 .
O1 C2 C3 114.6(3) 5_665 .
O3 C2 C3 119.8(4) . .
C7 C3 O4 110.1(3) . .
C7 C3 C2 129.7(4) . .
O4 C3 C2 120.1(3) . .
C5 O4 C3 106.1(3) . .
C6 C5 O4 110.6(3) . .
C6 C5 C11 131.1(4) . 4_565
O4 C5 C11 118.3(4) . 4_565
C5 C6 C7 106.2(4) . .
C5 C6 H6 126.9 . .
C7 C6 H6 126.9 . .
C3 C7 C6 107.0(4) . .
C3 C7 H7 126.5 . .
C6 C7 H7 126.5 . .
C2 O1 Co1 167.8(3) 5_665 .
C11 O2 Co1 102.2(3) . .
O5 C11 O2 123.8(4) . .
O5 C11 C5 121.7(4) . 4_465
O2 C11 C5 114.5(4) . 4_465
C17 N2 C13 116.6(4) . .
C17 N2 Co1 120.4(3) . .
C13 N2 Co1 123.0(3) . .
N2 C13 C14 123.3(4) . .
N2 C13 H13 118.3 . .
C14 C13 H13 118.3 . .
C13 C14 C15 119.8(4) . .
C13 C14 H14 120.1 . .
C15 C14 H14 120.1 . .
C14 C15 C16 117.2(4) . .
C14 C15 C18 122.9(4) . .
C16 C15 C18 119.9(4) . .
C17 C16 C15 119.5(4) . .
C17 C16 H16 120.3 . .
C15 C16 H16 120.3 . .
N2 C17 C16 123.6(4) . .
N2 C17 H17 118.2 . .
C16 C17 H17 118.2 . .
C19 C18 C15 122.6(5) . .
C19 C18 H18 118.7 . .
C15 C18 H18 118.7 . .
C18 C19 C20 126.5(5) . .
C18 C19 H19 116.8 . .
C20 C19 H19 116.8 . .
C22 C20 C21 115.8(4) . .
C22 C20 C19 124.8(4) . .
C21 C20 C19 119.4(4) . .
C24 C21 C20 120.7(5) 1_565 .
C24 C21 H21 119.6 1_565 .
C20 C21 H21 119.6 . .
C25 C22 C20 120.2(5) 1_565 .
C25 C22 H22 119.9 1_565 .
C20 C22 H22 119.9 . .
C24 N1 C25 116.0(4) . .
C24 N1 Co1 122.1(3) . .
C25 N1 Co1 121.9(3) . .
N1 C24 C21 123.6(5) . 1_545
N1 C24 H24 118.2 . .
C21 C24 H24 118.2 1_545 .
N1 C25 C22 123.8(5) . 1_545
N1 C25 H25 118.1 . .
C22 C25 H25 118.1 1_545 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 1.982(3) .
Co1 O3 2.051(3) .
Co1 O2 2.055(3) .
Co1 N2 2.143(4) .
Co1 N1 2.167(4) .
O3 C2 1.252(5) .
C2 O1 1.240(5) 5_665
C2 C3 1.465(5) .
C3 C7 1.351(6) .
C3 O4 1.373(4) .
O4 C5 1.369(4) .
C5 C6 1.354(6) .
C5 C11 1.480(5) 4_565
C6 C7 1.419(6) .
C6 H6 0.9500 .
C7 H7 0.9500 .
O1 C2 1.240(5) 5_665
O2 C11 1.270(5) .
O5 C11 1.232(5) .
C11 C5 1.480(5) 4_465
N2 C17 1.337(6) .
N2 C13 1.346(6) .
C13 C14 1.382(6) .
C13 H13 0.9500 .
C14 C15 1.385(6) .
C14 H14 0.9500 .
C15 C16 1.389(7) .
C15 C18 1.472(6) .
C16 C17 1.387(6) .
C16 H16 0.9500 .
C17 H17 0.9500 .
C18 C19 1.316(7) .
C18 H18 0.9500 .
C19 C20 1.468(6) .
C19 H19 0.9500 .
C20 C22 1.380(6) .
C20 C21 1.391(7) .
C21 C24 1.365(7) 1_565
C21 H21 0.9500 .
C22 C25 1.378(7) 1_565
C22 H22 0.9500 .
N1 C24 1.336(6) .
N1 C25 1.338(6) .
C24 C21 1.365(7) 1_545
C24 H24 0.9500 .
C25 C22 1.378(7) 1_545
C25 H25 0.9500 .
