#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/98/7009800.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_7009800
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_moiety         'Ni Cl4 O6 N6 C32 H24 '
_chemical_formula_sum            'C32 H24 Cl4 N6 Ni O6'
_chemical_formula_weight         789.09
_chemical_name_common            1-2PhCl2
_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'
_cell_angle_alpha                90.0
_cell_angle_beta                 103.2940
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   21.5155(17)
_cell_length_b                   11.4059(9)
_cell_length_c                   13.3137(10)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      20.00
_cell_volume                     3179.7(4)
_computing_data_reduction        'NRCVAX DATRD2'
_computing_molecular_graphics    NRCVAX
_computing_publication_material  'NRCVAX TABLES Jan 94 Version'
_computing_structure_refinement  'NRCVAX LSTSQ'
_computing_structure_solution    'NRCVAX SOLVER'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Nonius CAD-4    '
_diffrn_measurement_method       'Omega scan b/P/b        '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'xray tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     0.70930
_diffrn_reflns_av_R_equivalents  0.088
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4298
_diffrn_reflns_theta_max         20.77
_diffrn_reflns_theta_min         0.00
_exptl_absorpt_coefficient_mu    1.01
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  1.0000
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.648
_exptl_crystal_F_000             1611.90
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.81
_refine_diff_density_min         -0.80
_refine_ls_goodness_of_fit_obs   6.61
_refine_ls_matrix_type           full
_refine_ls_number_parameters     224
_refine_ls_number_reflns         1336
_refine_ls_R_factor_all          0.098
_refine_ls_R_factor_obs          0.098
_refine_ls_shift/esd_max         0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/(σ²(F)+0.0001F²)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.128
_refine_ls_wR_factor_obs         0.128
_reflns_number_observed          1336
_reflns_number_total             1670
_reflns_observed_criterion       'Inet > 3.0\s(Inet)'
_cod_data_source_file            b003733h.txt
_cod_data_source_block           1-2PhCl2
_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_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 27 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/(\s^2^(F)+0.0001F^2^)' 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^(F)+0.0001F^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'Ni Cl4 O6 N6 C32 H24 '
_cod_database_code               7009800
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
1/2+x,1/2+y,z
1/2-x,1/2-y,-z
-x,y,1/2-z
x,-y,1/2+z
1/2-x,1/2+y,1/2-z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_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_calc_flag
_atom_site_refinement_flags
_atom_site_type_symbol
Ni 0.00000 0.31022(22) 0.75000 0.0186(15) Uani ? S Ni
Cl1 0.62508(22) 0.4379(4) 0.5946(4) 0.063(3) Uani ? . Cl
Cl2 0.7286(3) 0.3682(6) 0.7928(4) 0.098(5) Uani ? . Cl
O1 -0.0213(5) 0.3066(9) 0.8970(7) 0.030(6) Uani ? . O
O2 -0.0990(5) 0.4032(12) 0.9352(9) 0.051(8) Uani ? . O
O3 -0.0952(5) 0.2190(10) 0.9549(9) 0.050(8) Uani ? . O
N1 -0.0727(6) 0.3092(12) 0.9301(9) 0.027(8) Uani ? . N
N11 0.00000 -0.4970(14) 0.75000 0.025(11) Uani ? S N
N12 0.00000 0.1242(14) 0.75000 0.028(11) Uani ? S N
N21 0.0955(5) 0.2987(10) 0.8364(8) 0.019(7) Uani ? . N
C11 -0.0114(6) -0.4347(13) 0.8274(10) 0.022(9) Uani ? . C
C12 -0.0132(6) -0.3180(13) 0.8333(10) 0.023(9) Uani ? . C
C13 0.00000 -0.2528(19) 0.75000 0.032(14) Uani ? S C
C14 0.00000 -0.1220(18) 0.75000 0.026(14) Uani ? S C
C15 0.0197(6) -0.0577(12) 0.8395(10) 0.022(8) Uani ? . C
C16 0.0180(6) 0.0624(13) 0.8381(11) 0.024(9) Uani ? . C
C21 0.1152(6) 0.3567(12) 0.9262(12) 0.026(9) Uani ? . C
C22 0.1753(6) 0.3403(11) 0.9930(11) 0.023(8) Uani ? . C
C23 0.2167(6) 0.2614(12) 0.9656(11) 0.019(8) Uani ? . C
C24 0.1984(6) 0.2042(12) 0.8701(11) 0.026(9) Uani ? . C
C25 0.1375(7) 0.2262(13) 0.8121(10) 0.024(9) Uani ? . C
C111 0.7035(7) 0.4977(15) 0.6198(15) 0.042(11) Uani ? . C
C112 0.7463(11) 0.4681(16) 0.7081(14) 0.054(13) Uani ? . C
C113 0.8080(10) 0.5160(19) 0.7279(15) 0.060(14) Uani ? . C
C114 0.8227(10) 0.5902(21) 0.6518(20) 0.084(17) Uani ? . C
C115 0.7788(10) 0.6170(16) 0.5656(16) 0.059(13) Uani ? . C
C116 0.7185(8) 0.5734(15) 0.5479(13) 0.043(11) Uani ? . C
H11 -0.020 -0.481 0.888 0.0329 Uiso ? . H
H12 -0.025 -0.278 0.896 0.0325 Uiso ? . H
H15 0.036 -0.101 0.908 0.0309 Uiso ? . H
H16 0.031 0.106 0.907 0.0365 Uiso ? . H
H21 0.085 0.416 0.946 0.0357 Uiso ? . H
H22 0.188 0.386 1.061 0.0329 Uiso ? . H
H24 0.228 0.148 0.845 0.0341 Uiso ? . H
H25 0.123 0.184 0.744 0.0352 Uiso ? . H
H113 0.841 0.498 0.795 0.0649 Uiso ? . H
H114 0.869 0.625 0.662 0.0900 Uiso ? . H
H115 0.792 0.671 0.512 0.0702 Uiso ? . H
H116 0.685 0.596 0.483 0.0520 Uiso ? . H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ni ? 0.285 1.113 'International Tables Vol. IV Table 2.2B'
Cl ? 0.132 0.159 'International Tables Vol. IV Table 2.2B'
O ? 0.008 0.006 'International Tables Vol. IV Table 2.2B'
N ? 0.004 0.003 'International Tables Vol. IV Table 2.2B'
C ? 0.002 0.002 'International Tables Vol. IV Table 2.2B'
H ? 0.000 0.000 'International Tables Vol. IV Table 2.2B'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ni O1a 177.7(4) ? ? ? ?
O1 Ni N12 88.9(3) ? ? ? ?
O1 Ni N21 83.4(4) ? ? ? ?
O1 Ni N21a 96.5(4) ? ? ? ?
O1a Ni N12 88.9(3) ? ? ? ?
O1a Ni N21 96.5(4) ? ? ? ?
O1a Ni N21a 83.4(4) ? ? ? ?
N12 Ni N21 86.4(3) ? ? ? ?
N12 Ni N21a 86.4(3) ? ? ? ?
N21 Ni N21a 172.9(4) ? ? ? ?
Ni O1 N1 135.0(8) ? ? ? ?
O1 N1 O2 119.2(13) ? ? ? ?
O1 N1 O3 120.2(13) ? ? ? ?
O2 N1 O3 120.6(14) ? ? ? ?
C11 N11 C11a 114.9(15) ? ? ? ?
Ni N12 C16 121.6(8) ? ? ? ?
Ni N12 C16a 121.6(8) ? ? ? ?
C16 N12 C16a 116.8(15) ? ? ? ?
Ni N21 C21 121.4(9) ? ? ? ?
Ni N21 C25 122.7(9) ? ? ? ?
C21 N21 C25 115.6(11) ? ? ? ?
N11 C11 C12 126.6(13) ? ? ? ?
N11 C11 H11 116.3(14) ? ? ? ?
C12 C11 H11 117.1(13) ? ? ? ?
C11 C12 C13 117.7(13) ? ? ? ?
C11 C12 H12 120.3(13) ? ? ? ?
C13 C12 H12 122.0(14) ? ? ? ?
C12 C13 C12a 116.6(17) ? ? ? ?
C12 C13 C14 121.7(9) ? ? ? ?
C12a C13 C14 121.7(9) ? ? ? ?
C13 C14 C15 122.1(9) ? ? ? ?
C13 C14 C15a 122.1(9) ? ? ? ?
C15 C14 C15a 115.8(16) ? ? ? ?
C14 C15 C16 121.2(13) ? ? ? ?
C14 C15 H15 119.1(14) ? ? ? ?
C16 C15 H15 119.7(13) ? ? ? ?
N12 C16 C15 122.5(13) ? ? ? ?
N12 C16 H16 119.1(14) ? ? ? ?
C15 C16 H16 118.5(13) ? ? ? ?
N21 C21 C22 123.6(12) ? ? ? ?
N21 C21 H21 117.7(13) ? ? ? ?
C22 C21 H21 118.7(14) ? ? ? ?
C21 C22 C23 118.6(12) ? ? ? ?
C21 C22 H22 120.6(12) ? ? ? ?
C23 C22 H22 120.8(13) ? ? ? ?
C22 C23 C23b 121.7(12) ? ? ? ?
C22 C23 C24 118.8(12) ? ? ? ?
C23b C23 C24 119.4(12) ? ? ? ?
C23 C24 C25 117.0(12) ? ? ? ?
C23 C24 H24 121.7(12) ? ? ? ?
C25 C24 H24 121.2(13) ? ? ? ?
N21 C25 C24 126.3(13) ? ? ? ?
N21 C25 H25 115.9(13) ? ? ? ?
C24 C25 H25 117.8(14) ? ? ? ?
Cl1 C111 C112 119.5(15) ? ? ? ?
Cl1 C111 C116 118.1(14) ? ? ? ?
C112 C111 C116 122.4(16) ? ? ? ?
Cl2 C112 C111 121.9(17) ? ? ? ?
Cl2 C112 C113 118.7(16) ? ? ? ?
C111 C112 C113 119.3(18) ? ? ? ?
C112 C113 C114 117.2(17) ? ? ? ?
C112 C113 H113 121.7(24) ? ? ? ?
C114 C113 H113 121.1(23) ? ? ? ?
C113 C114 C115 121.3(20) ? ? ? ?
C113 C114 H114 119.6(23) ? ? ? ?
C115 C114 H114 119(3) ? ? ? ?
C114 C115 C116 121.4(20) ? ? ? ?
C114 C115 H115 118.6(21) ? ? ? ?
C116 C115 H115 120.0(19) ? ? ? ?
C111 C116 C115 118.3(16) ? ? ? ?
C111 C116 H116 121.2(17) ? ? ? ?
C115 C116 H116 120.5(18) ? ? ? ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni O1 2.111(10) ? ? ?
Ni O1a 2.111(10) ? ? ?
Ni N12 2.121(17) ? ? ?
Ni N21 2.115(10) ? ? ?
Ni N21a 2.115(10) ? ? ?
Cl1 C111 1.779(17) ? ? ?
Cl2 C112 1.706(19) ? ? ?
O1 N1 1.281(18) ? ? ?
O2 N1 1.221(20) ? ? ?
O3 N1 1.215(19) ? ? ?
N11 C11 1.320(17) ? ? ?
N11 C11a 1.320(17) ? ? ?
N12 C16 1.347(16) ? ? ?
N12 C16a 1.347(16) ? ? ?
N21 C21 1.346(19) ? ? ?
N21 C25 1.319(18) ? ? ?
C11 C12 1.334(20) ? ? ?
C11 H11 1.020(13) ? ? ?
C12 C13 1.417(17) ? ? ?
C12 H12 1.037(14) ? ? ?
C13 C12a 1.417(17) ? ? ?
C13 C14 1.49(3) ? ? ?
C14 C15 1.380(17) ? ? ?
C14 C15a 1.380(17) ? ? ?
C15 C16 1.370(20) ? ? ?
C15 H15 1.028(13) ? ? ?
C16 H16 1.022(14) ? ? ?
C21 C22 1.404(19) ? ? ?
C21 H21 1.022(13) ? ? ?
C22 C23 1.372(19) ? ? ?
C22 H22 1.020(14) ? ? ?
C23 C23b 1.54(3) ? ? ?
C23 C24 1.403(20) ? ? ?
C24 C25 1.382(19) ? ? ?
C24 H24 1.021(14) ? ? ?
C25 H25 1.003(14) ? ? ?
C111 C112 1.36(3) ? ? ?
C111 C116 1.38(3) ? ? ?
C112 C113 1.40(3) ? ? ?
C113 C114 1.41(4) ? ? ?
C113 H113 1.025(18) ? ? ?
C114 C115 1.34(3) ? ? ?
C114 H114 1.043(23) ? ? ?
C115 C116 1.36(3) ? ? ?
C115 H115 1.033(19) ? ? ?
C116 H116 1.024(16) ? ? ?
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
? ? ? ? ? ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?
