#------------------------------------------------------------------------------
#$Date: 2016-03-26 13:55:45 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180240 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/26/7112608.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_7112608
loop_
_publ_author_name
'Rongming Wang'
'Qingguo Meng'
'Liangliang Zhang'
'Haifeng Wang'
'Fangna Dai'
'Wenyue Guo'
'Lianming Zhao'
'Daofeng Sun'
_publ_section_title
;
 Investigation of the effect of pore size on gas uptake in two fsc
 metal-organic frameworks
;
_journal_name_full               Chem.Commun.
_journal_page_first              4911
_journal_paper_doi               10.1039/C4CC00477A
_journal_volume                  50
_journal_year                    2014
_chemical_formula_sum            'C18 H11 Co N2 O4'
_chemical_formula_weight         378.22
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 92.4376(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.3988(2)
_cell_length_b                   17.3695(2)
_cell_length_c                   13.24337(19)
_cell_measurement_temperature    473(2)
_cell_volume                     2619.70(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      473(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_sigmaI/netI    0.0234
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            18500
_diffrn_reflns_theta_full        67.07
_diffrn_reflns_theta_max         67.07
_diffrn_reflns_theta_min         3.88
_exptl_absorpt_coefficient_mu    5.281
_exptl_absorpt_correction_T_max  0.6202
_exptl_absorpt_correction_T_min  0.5698
_exptl_crystal_density_diffrn    0.959
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
;
_refine_diff_density_max         1.659
_refine_diff_density_min         -1.202
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         4680
_refine_ls_number_restraints     342
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0786
_refine_ls_R_factor_gt           0.0725
_refine_ls_shift/su_max          0.052
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1079P)²+8.0903P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2031
_refine_ls_wR_factor_ref         0.2087
_reflns_number_gt                4086
_reflns_number_total             4680
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc00477a3.cif
_cod_data_source_block           p
_cod_original_cell_volume        2619.71(7)
_cod_original_sg_symbol_H-M      p21/c
_cod_database_code               7112608
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.52981(5) 0.61206(3) 0.46144(4) 0.0148(2) Uani 1 1 d .
O1 O 0.4590(3) 0.42334(17) 0.3945(2) 0.0253(7) Uani 1 1 d .
O2 O 0.5266(3) 0.53733(16) 0.3452(2) 0.0240(6) Uani 1 1 d .
O3 O 0.4724(3) 0.23306(17) -0.0142(2) 0.0304(7) Uani 1 1 d .
O4 O 0.4723(3) 0.20646(16) 0.1465(2) 0.0284(7) Uani 1 1 d .
N1 N 0.7180(3) 0.60959(19) 0.4629(3) 0.0239(8) Uani 1 1 d .
N2 N 1.3414(3) 0.6109(2) 0.4612(3) 0.0240(8) Uani 1 1 d .
C1 C 0.4920(4) 0.4697(2) 0.3288(3) 0.0198(7) Uani 1 1 d U
C2 C 0.4885(4) 0.4427(2) 0.2214(3) 0.0214(7) Uani 1 1 d U
C3 C 0.4772(4) 0.3645(2) 0.2004(3) 0.0231(7) Uani 1 1 d U
H3 H 0.4689 0.3292 0.2523 0.028 Uiso 1 1 calc R
C4 C 0.4785(4) 0.3401(2) 0.1006(3) 0.0241(7) Uani 1 1 d U
C5 C 0.4739(4) 0.2554(2) 0.0765(3) 0.0237(8) Uani 1 1 d U
C6 C 0.4867(4) 0.3928(2) 0.0233(3) 0.0260(8) Uani 1 1 d U
H6 H 0.4862 0.3752 -0.0431 0.031 Uiso 1 1 calc R
C7 C 0.4957(4) 0.4719(2) 0.0418(3) 0.0236(7) Uani 1 1 d U
C8 C 0.4978(4) 0.4957(2) 0.1434(3) 0.0226(7) Uani 1 1 d U
H8 H 0.5055 0.5477 0.1587 0.027 Uiso 1 1 calc R
C9 C 0.7845(5) 0.6249(5) 0.5417(5) 0.0655(12) Uani 1 1 d U
H9 H 0.7476 0.6361 0.6012 0.079 Uiso 1 1 calc R
C10 C 0.9052(5) 0.6261(5) 0.5449(5) 0.0647(11) Uani 1 1 d U
H10 H 0.9461 0.6392 0.6047 0.078 Uiso 1 1 calc R
C11 C 0.9650(5) 0.6083(4) 0.4621(4) 0.0535(10) Uani 1 1 d U
C12 C 1.0947(5) 0.6090(4) 0.4608(4) 0.0531(10) Uani 1 1 d U
C13 C 1.1637(5) 0.6237(4) 0.5473(4) 0.0578(10) Uani 1 1 d U
H13 H 1.1284 0.6323 0.6084 0.069 Uiso 1 1 calc R
C14 C 1.2838(5) 0.6259(4) 0.5436(4) 0.0543(11) Uani 1 1 d U
H14 H 1.3272 0.6385 0.6024 0.065 Uiso 1 1 calc R
C15 C 1.2753(5) 0.5961(4) 0.3780(4) 0.0497(10) Uani 1 1 d U
H15 H 1.3129 0.5867 0.3183 0.060 Uiso 1 1 calc R
C16 C 1.1537(5) 0.5940(4) 0.3754(4) 0.0536(10) Uani 1 1 d U
H16 H 1.1122 0.5823 0.3153 0.064 Uiso 1 1 calc R
C17 C 0.8954(5) 0.5929(5) 0.3808(5) 0.0669(11) Uani 1 1 d U
H17 H 0.9298 0.5832 0.3196 0.080 Uiso 1 1 calc R
C18 C 0.7759(5) 0.5908(5) 0.3840(5) 0.0678(12) Uani 1 1 d U
H18 H 0.7333 0.5750 0.3262 0.081 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 0.0181 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'
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 O2 121.91(12) 3_666 .
O1 Co1 N1 87.84(13) 3_666 .
O2 Co1 N1 88.83(13) . .
O1 Co1 N2 91.24(13) 3_666 1_455
O2 Co1 N2 90.42(13) . 1_455
N1 Co1 N2 178.27(14) . 1_455
O1 Co1 O4 148.85(12) 3_666 2_655
O2 Co1 O4 89.11(11) . 2_655
N1 Co1 O4 90.24(13) . 2_655
N2 Co1 O4 91.30(13) 1_455 2_655
O1 Co1 O3 89.53(12) 3_666 2_655
O2 Co1 O3 148.56(11) . 2_655
N1 Co1 O3 92.33(13) . 2_655
N2 Co1 O3 89.12(13) 1_455 2_655
O4 Co1 O3 59.48(10) 2_655 2_655
C1 O1 Co1 148.0(3) . 3_666
C1 O2 Co1 137.0(3) . .
C5 O3 Co1 89.5(2) . 2_645
C5 O4 Co1 91.5(2) . 2_645
C9 N1 C18 113.6(5) . .
C9 N1 Co1 123.8(4) . .
C18 N1 Co1 122.6(4) . .
C14 N2 C15 115.9(4) . .
C14 N2 Co1 121.9(3) . 1_655
C15 N2 Co1 122.3(3) . 1_655
O1 C1 O2 125.6(4) . .
O1 C1 C2 117.4(3) . .
O2 C1 C2 117.0(3) . .
C3 C2 C8 120.4(4) . .
C3 C2 C1 119.7(4) . .
C8 C2 C1 119.9(4) . .
C4 C3 C2 119.0(4) . .
C4 C3 H3 120.5 . .
C2 C3 H3 120.5 . .
C6 C4 C3 120.5(4) . .
C6 C4 C5 119.6(4) . .
C3 C4 C5 119.9(4) . .
O4 C5 O3 119.5(4) . .
O4 C5 C4 120.4(4) . .
O3 C5 C4 120.1(4) . .
C4 C6 C7 121.9(4) . .
C4 C6 H6 119.1 . .
C7 C6 H6 119.1 . .
C6 C7 C8 117.0(4) . .
C6 C7 C7 121.5(4) . 3_665
C8 C7 C7 121.4(5) . 3_665
C2 C8 C7 121.1(4) . .
C2 C8 H8 119.4 . .
C7 C8 H8 119.4 . .
N1 C9 C10 125.5(5) . .
N1 C9 H9 117.3 . .
C10 C9 H9 117.3 . .
C11 C10 C9 120.7(6) . .
C11 C10 H10 119.7 . .
C9 C10 H10 119.7 . .
C17 C11 C10 113.4(6) . .
C17 C11 C12 123.5(5) . .
C10 C11 C12 123.1(5) . .
C16 C12 C13 115.9(5) . .
C16 C12 C11 122.4(5) . .
C13 C12 C11 121.7(5) . .
C14 C13 C12 120.5(5) . .
C14 C13 H13 119.7 . .
C12 C13 H13 119.7 . .
N2 C14 C13 123.7(5) . .
N2 C14 H14 118.2 . .
C13 C14 H14 118.2 . .
N2 C15 C16 123.8(5) . .
N2 C15 H15 118.1 . .
C16 C15 H15 118.1 . .
C12 C16 C15 120.1(5) . .
C12 C16 H16 120.0 . .
C15 C16 H16 120.0 . .
C11 C17 C18 122.6(6) . .
C11 C17 H17 118.7 . .
C18 C17 H17 118.7 . .
N1 C18 C17 124.0(6) . .
N1 C18 H18 118.0 . .
C17 C18 H18 118.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 2.003(3) 3_666
Co1 O2 2.012(3) .
Co1 N1 2.145(4) .
Co1 N2 2.147(4) 1_455
Co1 O4 2.175(3) 2_655
Co1 O3 2.215(3) 2_655
O1 C1 1.255(5) .
O1 Co1 2.003(3) 3_666
O2 C1 1.255(5) .
O3 C5 1.262(5) .
O3 Co1 2.215(3) 2_645
O4 C5 1.259(5) .
O4 Co1 2.175(3) 2_645
N1 C9 1.290(7) .
N1 C18 1.301(7) .
N2 C14 1.324(6) .
N2 C15 1.333(6) .
N2 Co1 2.147(4) 1_655
C1 C2 1.497(5) .
C2 C3 1.390(6) .
C2 C8 1.391(6) .
C3 C4 1.388(6) .
C3 H3 0.9300 .
C4 C6 1.379(6) .
C4 C5 1.505(6) .
C6 C7 1.399(6) .
C6 H6 0.9300 .
C7 C8 1.407(5) .
C7 C7 1.484(8) 3_665
C8 H8 0.9300 .
C9 C10 1.375(8) .
C9 H9 0.9300 .
C10 C11 1.352(8) .
C10 H10 0.9300 .
C11 C17 1.337(8) .
C11 C12 1.479(8) .
C12 C16 1.366(7) .
C12 C13 1.386(8) .
C13 C14 1.373(8) .
C13 H13 0.9300 .
C14 H14 0.9300 .
C15 C16 1.385(7) .
C15 H15 0.9300 .
C16 H16 0.9300 .
C17 C18 1.365(9) .
C17 H17 0.9300 .
C18 H18 0.9300 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.351 -0.011 1373 379 ' '
