#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:40:51 +0100 (vie 25 de mar de 2016) $
#$Revision: 179802 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/98/7009808.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_7009808
loop_
_publ_author_name
'Biradha, Kumar'
'Mondal, Arunendu'
'Moulton, Brian'
'Zaworotko, Michael J.'
_publ_section_title
;
 Coexisting covalent and non-covalent planar networks in the crystal
 structures of {[M(bipy)2(NO3)2]·arene}n (M = Ni,
 1; Co, 2; arene = chlorobenzene, o-dichlorobenzene,
 benzene, nitrobenzene, toluene or anisole) †
;
_journal_issue                   21
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3837
_journal_paper_doi               10.1039/b003733h
_journal_year                    2000
_chemical_formula_sum            'C32 H26 Co N8 O10'
_chemical_formula_weight         741.54
_chemical_name_common            2-2PhNO2
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 102.5260(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.7003(11)
_cell_length_b                   11.4961(6)
_cell_length_c                   12.8598(6)
_cell_measurement_temperature    293(2)
_cell_volume                     3131.8(3)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_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  0.0184
_diffrn_reflns_av_sigmaI/netI    0.0230
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9721
_diffrn_reflns_theta_max         27.90
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    0.623
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_F_000             1524
_refine_diff_density_max         0.313
_refine_diff_density_min         -0.515
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.923
_refine_ls_goodness_of_fit_obs   0.939
_refine_ls_matrix_type           full
_refine_ls_number_parameters     233
_refine_ls_number_reflns         3662
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.923
_refine_ls_restrained_S_obs      0.939
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_obs          0.0296
_refine_ls_shift/esd_max         -0.018
_refine_ls_shift/esd_mean        0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1094
_refine_ls_wR_factor_obs         0.1047
_reflns_number_observed          3263
_reflns_number_total             3662
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b003733h.txt
_cod_data_source_block           2-2PhNO2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               7009808
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Co1 Co 0.5000 0.18447(2) 0.7500 0.01483(11) Uani 1 d S .
O1 O 0.47594(5) 0.18757(8) 0.89985(8) 0.0234(2) Uani 1 d . .
O2 O 0.38972(6) 0.09492(11) 0.90964(13) 0.0472(3) Uani 1 d . .
O3 O 0.40105(6) 0.27366(13) 0.95800(11) 0.0474(3) Uani 1 d . .
O31 O 0.33827(11) 0.6379(3) 0.7522(2) 0.1049(8) Uani 1 d . .
O32 O 0.38819(8) 0.6076(2) 0.9137(2) 0.0799(6) Uani 1 d . .
N11 N 0.42054(6) 0.18543(10) 0.92266(10) 0.0242(3) Uani 1 d . .
N12 N 0.59618(5) 0.19846(9) 0.84000(9) 0.0190(2) Uani 1 d . .
N21 N 0.5000 0.37417(13) 0.7500 0.0186(3) Uani 1 d S .
N22 N 0.5000 -0.00658(13) 0.7500 0.0174(3) Uani 1 d S .
N31 N 0.34275(8) 0.5940(2) 0.8398(2) 0.0559(5) Uani 1 d . .
C11 C 0.63659(6) 0.27306(13) 0.80989(11) 0.0236(3) Uani 1 d . .
H11 H 0.62355(6) 0.31208(13) 0.74552(11) 0.028 Uiso 1 calc R .
C12 C 0.69667(7) 0.29503(13) 0.86952(12) 0.0247(3) Uani 1 d . .
H12 H 0.72283(7) 0.34738(13) 0.84472(12) 0.030 Uiso 1 calc R .
C13 C 0.71794(6) 0.23880(11) 0.96663(10) 0.0185(3) Uani 1 d . .
C14 C 0.67612(6) 0.16116(13) 0.99740(11) 0.0226(3) Uani 1 d . .
H14 H 0.68788(6) 0.12125(13) 1.06155(11) 0.027 Uiso 1 calc R .
C15 C 0.61667(6) 0.14300(12) 0.93239(11) 0.0219(3) Uani 1 d . .
H15 H 0.58989(6) 0.08964(12) 0.95434(11) 0.026 Uiso 1 calc R .
C21 C 0.51679(6) 0.43526(12) 0.84111(10) 0.0225(3) Uani 1 d . .
H21 H 0.52828(6) 0.39456(12) 0.90488(10) 0.027 Uiso 1 calc R .
C22 C 0.51779(7) 0.55550(12) 0.84457(10) 0.0229(3) Uani 1 d . .
H22 H 0.53021(7) 0.59396(12) 0.90936(10) 0.027 Uiso 1 calc R .
C23 C 0.5000 0.6188(2) 0.7500 0.0197(4) Uani 1 d S .
C24 C 0.5000 -0.2523(2) 0.7500 0.0195(4) Uani 1 d S .
C25 C 0.48856(7) -0.18881(11) 0.83631(11) 0.0220(3) Uani 1 d . .
H25 H 0.48035(7) -0.22722(11) 0.89549(11) 0.026 Uiso 1 calc R .
C26 C 0.48947(6) -0.06861(12) 0.83360(10) 0.0214(3) Uani 1 d . .
H26 H 0.48243(6) -0.02826(12) 0.89262(10) 0.026 Uiso 1 calc R .
C31 C 0.29033(8) 0.5212(2) 0.85732(14) 0.0367(4) Uani 1 d . .
C32 C 0.29826(10) 0.4622(2) 0.95274(15) 0.0457(5) Uani 1 d . .
H32 H 0.33583(10) 0.4673(2) 1.00361(15) 0.055 Uiso 1 calc R .
C33 C 0.24845(12) 0.3949(2) 0.9704(2) 0.0562(6) Uani 1 d . .
H33 H 0.25211(12) 0.3554(2) 1.0346(2) 0.067 Uiso 1 calc R .
C34 C 0.19366(11) 0.3865(2) 0.8934(2) 0.0547(5) Uani 1 d . .
H34 H 0.16099(11) 0.3394(2) 0.9052(2) 0.066 Uiso 1 calc R .
C35 C 0.18652(9) 0.4472(2) 0.7984(2) 0.0459(5) Uani 1 d . .
H35 H 0.14911(9) 0.4414(2) 0.7473(2) 0.055 Uiso 1 calc R .
C36 C 0.23503(8) 0.5161(2) 0.78002(13) 0.0371(4) Uani 1 d . .
H36 H 0.23069(8) 0.5582(2) 0.71709(13) 0.045 Uiso 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
_geom_angle_publ_flag
O1 Co1 O1 178.06(5) 2_656 . ?
O1 Co1 N12 84.89(4) 2_656 2_656 ?
O1 Co1 N12 94.97(4) . 2_656 ?
O1 Co1 N12 94.97(4) 2_656 . ?
O1 Co1 N12 84.89(4) . . ?
N12 Co1 N12 171.47(6) 2_656 . ?
O1 Co1 N21 89.03(3) 2_656 . ?
O1 Co1 N21 89.03(3) . . ?
N12 Co1 N21 85.73(3) 2_656 . ?
N12 Co1 N21 85.73(3) . . ?
O1 Co1 N22 90.97(3) 2_656 . ?
O1 Co1 N22 90.97(3) . . ?
N12 Co1 N22 94.27(3) 2_656 . ?
N12 Co1 N22 94.27(3) . . ?
N21 Co1 N22 180.0 . . ?
N11 O1 Co1 129.26(8) . . ?
O3 N11 O2 122.06(15) . . ?
O3 N11 O1 118.68(13) . . ?
O2 N11 O1 119.25(12) . . ?
C15 N12 C11 116.68(11) . . ?
C15 N12 Co1 122.46(9) . . ?
C11 N12 Co1 120.56(9) . . ?
C21 N21 C21 117.1(2) . 2_656 ?
C21 N21 Co1 121.43(8) . . ?
C21 N21 Co1 121.43(8) 2_656 . ?
C26 N22 C26 116.2(2) 2_656 . ?
C26 N22 Co1 121.88(8) 2_656 . ?
C26 N22 Co1 121.88(8) . . ?
O31 N31 O32 123.7(2) . . ?
O31 N31 C31 118.0(2) . . ?
O32 N31 C31 118.3(2) . . ?
N12 C11 C12 123.52(12) . . ?
C11 C12 C13 120.05(12) . . ?
C14 C13 C12 116.32(11) . . ?
C14 C13 C13 122.18(14) . 7_657 ?
C12 C13 C13 121.50(15) . 7_657 ?
C13 C14 C15 120.15(12) . . ?
N12 C15 C14 123.26(12) . . ?
N21 C21 C22 123.28(12) . . ?
C21 C22 C23 119.53(13) . . ?
C22 C23 C22 117.3(2) 2_656 . ?
C22 C23 C24 121.37(9) 2_656 1_565 ?
C22 C23 C24 121.37(9) . 1_565 ?
C25 C24 C25 116.9(2) . 2_656 ?
C25 C24 C23 121.55(8) . 1_545 ?
C25 C24 C23 121.55(8) 2_656 1_545 ?
C26 C25 C24 119.80(13) . . ?
N22 C26 C25 123.62(13) . . ?
C36 C31 C32 122.7(2) . . ?
C36 C31 N31 119.6(2) . . ?
C32 C31 N31 117.7(2) . . ?
C33 C32 C31 117.9(2) . . ?
C34 C33 C32 120.2(2) . . ?
C33 C34 C35 120.8(2) . . ?
C34 C35 C36 119.8(2) . . ?
C31 C36 C35 118.5(2) . . ?
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 O1 2.1033(10) 2_656 ?
Co1 O1 2.1033(10) . ?
Co1 N12 2.1619(11) 2_656 ?
Co1 N12 2.1619(11) . ?
Co1 N21 2.181(2) . ?
Co1 N22 2.196(2) . ?
O1 N11 1.298(2) . ?
O2 N11 1.229(2) . ?
O3 N11 1.224(2) . ?
O31 N31 1.218(3) . ?
O32 N31 1.222(2) . ?
N12 C15 1.337(2) . ?
N12 C11 1.342(2) . ?
N21 C21 1.3466(15) . ?
N21 C21 1.3466(15) 2_656 ?
N22 C26 1.350(2) 2_656 ?
N22 C26 1.350(2) . ?
N31 C31 1.469(3) . ?
C11 C12 1.385(2) . ?
C12 C13 1.393(2) . ?
C13 C14 1.390(2) . ?
C13 C13 1.491(2) 7_657 ?
C14 C15 1.393(2) . ?
C21 C22 1.383(2) . ?
C22 C23 1.398(2) . ?
C23 C22 1.398(2) 2_656 ?
C23 C24 1.482(3) 1_565 ?
C24 C25 1.395(2) . ?
C24 C25 1.395(2) 2_656 ?
C24 C23 1.482(3) 1_545 ?
C25 C26 1.382(2) . ?
C31 C36 1.383(2) . ?
C31 C32 1.380(3) . ?
C32 C33 1.387(3) . ?
C33 C34 1.376(3) . ?
C34 C35 1.386(3) . ?
C35 C36 1.378(3) . ?
