#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:45:39 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180354 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/23/7202329.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_7202329
loop_
_publ_author_name
'Du, Miao'
'Zhang, Zhi-Hui'
'Wang, Xiu-Guang'
'Tang, Liang-Fu'
'Zhao, Xiao-Jun'
_publ_section_title
;
 Structural modulation of polythreading and interpenetrating
 coordination networks with an elongated dipyridyl building block and
 various anionic co-ligands
;
_journal_issue                   12
_journal_name_full               CrystEngComm
_journal_page_first              1855
_journal_paper_doi               10.1039/b810121c
_journal_volume                  10
_journal_year                    2008
_chemical_formula_sum            'C42 H44 Cd Cl2 N12'
_chemical_formula_weight         900.20
_chemical_name_systematic
;
?
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 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                 106.632(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.6199(10)
_cell_length_b                   7.8969(6)
_cell_length_c                   25.1700(17)
_cell_measurement_reflns_used    4926
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.66
_cell_measurement_theta_min      2.58
_cell_volume                     2403.5(3)
_computing_cell_refinement       'Bruker APEX II'
_computing_data_collection       'Bruker APEX II'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Apex II CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0232
_diffrn_reflns_av_sigmaI/netI    0.0264
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            12720
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    0.606
_exptl_absorpt_correction_T_max  0.9161
_exptl_absorpt_correction_T_min  0.8663
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             924
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.055
_refine_diff_density_min         -0.309
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.304
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         4245
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.304
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0483
_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)+(0.1223P)²+0.5042P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1896
_refine_ls_wR_factor_ref         0.2007
_reflns_number_gt                3477
_reflns_number_total             4245
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b810121c.txt
_cod_data_source_block           4
_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.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed
to 'multi-scan' 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:

'_exptl_crystal_density_meas' value 'NONE' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        2403.4(3)
_cod_original_sg_symbol_H-M      P2/c
_cod_database_code               7202329
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 1.0000 0.0000 1.0000 0.0358(2) Uani 1 2 d S . .
Cl1 Cl 1.09248(10) 0.22202(17) 0.95030(6) 0.0557(4) Uani 1 1 d . . .
N1 N 0.8341(3) 0.1649(5) 0.97512(15) 0.0411(9) Uani 1 1 d . . .
N2 N 0.3617(4) 0.5318(5) 0.9071(2) 0.0456(10) Uani 1 1 d . . .
N3 N 0.4188(4) 0.6776(6) 0.90608(19) 0.0531(11) Uani 1 1 d . . .
N4 N 0.1953(4) 0.5338(5) 0.83142(18) 0.0446(10) Uani 1 1 d . . .
N5 N 0.1831(4) 0.3795(6) 0.80595(18) 0.0557(12) Uani 1 1 d . . .
C1 C 0.6369(4) 0.3543(6) 0.94487(19) 0.0420(11) Uani 1 1 d . . .
C2 C 0.6518(4) 0.2171(6) 0.9820(2) 0.0480(11) Uani 1 1 d . . .
H2 H 0.5958 0.1868 0.9974 0.058 Uiso 1 1 calc R . .
C3 C 0.7493(4) 0.1284(6) 0.99535(19) 0.0453(11) Uani 1 1 d . . .
H3 H 0.7571 0.0379 1.0198 0.054 Uiso 1 1 calc R . .
C4 C 0.8209(4) 0.2961(7) 0.9408(2) 0.0504(12) Uani 1 1 d . . .
H4 H 0.8794 0.3255 0.9271 0.060 Uiso 1 1 calc R . .
C5 C 0.7251(4) 0.3915(7) 0.9244(2) 0.0535(13) Uani 1 1 d . . .
H5 H 0.7199 0.4806 0.8996 0.064 Uiso 1 1 calc R . .
C6 C 0.5340(4) 0.4521(7) 0.9289(2) 0.0445(11) Uani 1 1 d . . .
C7 C 0.4280(4) 0.3951(7) 0.9204(2) 0.0444(11) Uani 1 1 d . . .
C8 C 0.3816(5) 0.2199(7) 0.9209(3) 0.0674(16) Uani 1 1 d . . .
H8A H 0.3115 0.2120 0.8932 0.101 Uiso 1 1 calc R . .
H8B H 0.3721 0.1972 0.9567 0.101 Uiso 1 1 calc R . .
H8C H 0.4318 0.1385 0.9132 0.101 Uiso 1 1 calc R . .
C9 C 0.5241(4) 0.6288(7) 0.9195(2) 0.0503(12) Uani 1 1 d . . .
C10 C 0.6101(5) 0.7603(8) 0.9224(3) 0.0771(19) Uani 1 1 d . . .
H10A H 0.5788 0.8706 0.9235 0.116 Uiso 1 1 calc R . .
H10B H 0.6366 0.7518 0.8904 0.116 Uiso 1 1 calc R . .
H10C H 0.6705 0.7435 0.9553 0.116 Uiso 1 1 calc R . .
C11 C 0.2414(4) 0.5397(7) 0.8908(2) 0.0477(12) Uani 1 1 d . . .
H11A H 0.2129 0.4454 0.9073 0.057 Uiso 1 1 calc R . .
H11B H 0.2184 0.6436 0.9048 0.057 Uiso 1 1 calc R . .
C12 C 0.1721(4) 0.6636(6) 0.7941(2) 0.0456(11) Uani 1 1 d . . .
C13 C 0.1751(6) 0.8423(7) 0.8132(2) 0.0710(18) Uani 1 1 d . . .
H13A H 0.2503 0.8813 0.8247 0.107 Uiso 1 1 calc R . .
H13B H 0.1443 0.8489 0.8439 0.107 Uiso 1 1 calc R . .
H13C H 0.1327 0.9119 0.7834 0.107 Uiso 1 1 calc R . .
C14 C 0.1424(4) 0.5897(7) 0.7417(2) 0.0455(11) Uani 1 1 d . . .
C15 C 0.1500(5) 0.4122(7) 0.7521(2) 0.0515(13) Uani 1 1 d . . .
C16 C 0.1274(7) 0.2668(7) 0.7123(3) 0.084(2) Uani 1 1 d . . .
H16A H 0.0505 0.2665 0.6917 0.127 Uiso 1 1 calc R . .
H16B H 0.1454 0.1625 0.7324 0.127 Uiso 1 1 calc R . .
H16C H 0.1717 0.2782 0.6872 0.127 Uiso 1 1 calc R . .
C17 C 0.1142(4) 0.6735(6) 0.68801(19) 0.0429(11) Uani 1 1 d . . .
C18 C 0.0467(4) 0.6004(6) 0.6401(2) 0.0486(12) Uani 1 1 d . . .
H18 H 0.0166 0.4937 0.6417 0.058 Uiso 1 1 calc R . .
C21 C 0.1603(5) 0.8255(7) 0.6804(2) 0.0619(15) Uani 1 1 d . . .
H21 H 0.2115 0.8761 0.7103 0.074 Uiso 1 1 calc R . .
C19 C 0.0237(5) 0.6842(7) 0.5899(2) 0.0537(13) Uani 1 1 d . . .
H19 H -0.0202 0.6299 0.5585 0.064 Uiso 1 1 calc R . .
N6 N 0.0612(4) 0.8389(5) 0.58412(16) 0.0502(10) Uani 1 1 d . . .
C20 C 0.1324(5) 0.9062(8) 0.6289(2) 0.0669(16) Uani 1 1 d . . .
H20 H 0.1644 1.0104 0.6258 0.080 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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
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
N1 Cd1 N1 180.000(2) 3_757 . ?
N1 Cd1 N6 91.19(14) 3_757 4_666 ?
N1 Cd1 N6 88.81(14) . 4_666 ?
N1 Cd1 N6 88.81(14) 3_757 2_646 ?
N1 Cd1 N6 91.19(14) . 2_646 ?
N6 Cd1 N6 180.000(1) 4_666 2_646 ?
N1 Cd1 Cl1 90.75(10) 3_757 . ?
N1 Cd1 Cl1 89.25(10) . . ?
N6 Cd1 Cl1 89.52(11) 4_666 . ?
N6 Cd1 Cl1 90.48(11) 2_646 . ?
N1 Cd1 Cl1 89.25(10) 3_757 3_757 ?
N1 Cd1 Cl1 90.75(10) . 3_757 ?
N6 Cd1 Cl1 90.48(11) 4_666 3_757 ?
N6 Cd1 Cl1 89.52(11) 2_646 3_757 ?
Cl1 Cd1 Cl1 180.0 . 3_757 ?
C4 N1 C3 116.7(4) . . ?
C4 N1 Cd1 122.2(3) . . ?
C3 N1 Cd1 121.2(3) . . ?
C7 N2 N3 112.8(4) . . ?
C7 N2 C11 128.9(5) . . ?
N3 N2 C11 118.2(4) . . ?
C9 N3 N2 104.2(4) . . ?
N5 N4 C12 111.9(4) . . ?
N5 N4 C11 118.3(4) . . ?
C12 N4 C11 129.3(5) . . ?
C15 N5 N4 105.5(4) . . ?
C5 C1 C2 116.2(4) . . ?
C5 C1 C6 122.0(5) . . ?
C2 C1 C6 121.8(4) . . ?
C3 C2 C1 119.7(5) . . ?
C3 C2 H2 120.2 . . ?
C1 C2 H2 120.2 . . ?
N1 C3 C2 123.7(5) . . ?
N1 C3 H3 118.2 . . ?
C2 C3 H3 118.2 . . ?
N1 C4 C5 123.7(5) . . ?
N1 C4 H4 118.1 . . ?
C5 C4 H4 118.1 . . ?
C4 C5 C1 120.0(5) . . ?
C4 C5 H5 120.0 . . ?
C1 C5 H5 120.0 . . ?
C7 C6 C9 105.2(4) . . ?
C7 C6 C1 128.3(5) . . ?
C9 C6 C1 126.5(5) . . ?
N2 C7 C6 106.6(5) . . ?
N2 C7 C8 121.6(5) . . ?
C6 C7 C8 131.8(5) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N3 C9 C6 111.3(5) . . ?
N3 C9 C10 118.1(5) . . ?
C6 C9 C10 130.6(5) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N4 C11 N2 111.7(4) . . ?
N4 C11 H11A 109.3 . . ?
N2 C11 H11A 109.3 . . ?
N4 C11 H11B 109.3 . . ?
N2 C11 H11B 109.3 . . ?
H11A C11 H11B 107.9 . . ?
N4 C12 C14 106.5(4) . . ?
N4 C12 C13 120.6(5) . . ?
C14 C12 C13 132.8(5) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 C15 104.6(4) . . ?
C12 C14 C17 128.1(5) . . ?
C15 C14 C17 127.2(4) . . ?
N5 C15 C14 111.4(5) . . ?
N5 C15 C16 118.7(5) . . ?
C14 C15 C16 129.9(4) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C21 C17 C18 114.9(4) . . ?
C21 C17 C14 121.9(5) . . ?
C18 C17 C14 123.0(5) . . ?
C19 C18 C17 120.8(5) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C17 C21 C20 121.7(5) . . ?
C17 C21 H21 119.2 . . ?
C20 C21 H21 119.2 . . ?
N6 C19 C18 123.4(5) . . ?
N6 C19 H19 118.3 . . ?
C18 C19 H19 118.3 . . ?
C19 N6 C20 116.6(5) . . ?
C19 N6 Cd1 123.1(3) . 2_666 ?
C20 N6 Cd1 120.2(4) . 2_666 ?
N6 C20 C21 122.2(5) . . ?
N6 C20 H20 118.9 . . ?
C21 C20 H20 118.9 . . ?
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
Cd1 N1 2.392(4) 3_757 ?
Cd1 N1 2.392(4) . ?
Cd1 N6 2.400(4) 4_666 ?
Cd1 N6 2.400(4) 2_646 ?
Cd1 Cl1 2.6148(12) . ?
Cd1 Cl1 2.6148(12) 3_757 ?
N1 C4 1.328(6) . ?
N1 C3 1.341(6) . ?
N2 C7 1.349(6) . ?
N2 N3 1.363(6) . ?
N2 C11 1.456(7) . ?
N3 C9 1.331(7) . ?
N4 N5 1.364(6) . ?
N4 C12 1.365(6) . ?
N4 C11 1.441(7) . ?
N5 C15 1.323(7) . ?
C1 C5 1.385(7) . ?
C1 C2 1.408(7) . ?
C1 C6 1.464(7) . ?
C2 C3 1.372(7) . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?
C4 C5 1.384(7) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C7 1.370(7) . ?
C6 C9 1.415(7) . ?
C7 C8 1.503(8) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.489(8) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C14 1.392(7) . ?
C12 C13 1.488(8) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.424(8) . ?
C14 C17 1.454(7) . ?
C15 C16 1.497(8) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C21 1.371(7) . ?
C17 C18 1.388(7) . ?
C18 C19 1.382(7) . ?
C18 H18 0.9300 . ?
C21 C20 1.395(7) . ?
C21 H21 0.9300 . ?
C19 N6 1.333(7) . ?
C19 H19 0.9300 . ?
N6 C20 1.335(7) . ?
N6 Cd1 2.400(4) 2_666 ?
C20 H20 0.9300 . ?
