#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:50:47 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179396 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/93/4329343.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_4329343
loop_
_publ_author_name
'Daniel Lässig'
'Jörg Lincke'
'Renata Gerhardt'
'Harald Krautscheid'
_publ_contact_author_address
;
Universität Leipzig
Fakultät für Chemie und Mineralogie
Institut für Anorganische  Chemie
Johannisallee 29
D-04103 Leipzig
Germany
;
_publ_contact_author_email       Krautscheid@rz.uni-leipzig.de
_publ_contact_author_fax         00493419736199
_publ_contact_author_name
;
Harald Krautscheid
;
_publ_contact_author_phone       00493419736172
_publ_section_title
;
 Solid-State Syntheses of Coordination Polymers by Thermal Conversion of
 Molecular Building Blocks and Polymeric Precursors
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6180
_journal_page_last               6189
_journal_paper_doi               10.1021/ic300235s
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C30 H28 Cd N8 O7'
_chemical_formula_sum            'C30 H28 Cd N8 O7'
_chemical_formula_weight         725.00
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                77.412(14)
_cell_angle_beta                 71.001(13)
_cell_angle_gamma                73.416(13)
_cell_formula_units_Z            1
_cell_length_a                   7.7924(13)
_cell_length_b                   9.3571(17)
_cell_length_c                   11.695(2)
_cell_measurement_reflns_used    5917
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.65
_cell_volume                     765.4(2)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-AREA, STOE X-RED'
_computing_molecular_graphics    'DIAMOND 3.2'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement
'SHELXL-97 Sheldrick, G. M. (2008) Acta Cryst.'
_computing_structure_solution
'SHELXS-97 Sheldrick, G. M. (2008) Acta Cryst.'
_diffrn_ambient_temperature      213(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.943
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device_type  'STOE IPDS-I'
_diffrn_measurement_method       'ω 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  0.0292
_diffrn_reflns_av_sigmaI/netI    0.0451
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5489
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.65
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.774
_exptl_absorpt_correction_T_max  0.9342
_exptl_absorpt_correction_T_min  0.8022
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'STOE X-Red'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_description       needle
_exptl_crystal_F_000             368
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.314
_refine_diff_density_min         -0.267
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         2546
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0309
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0497P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0788
_refine_ls_wR_factor_ref         0.0818
_reflns_number_gt                2352
_reflns_number_total             2546
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300235s_si_002_6.cif
_cod_data_source_block           compound_3
_cod_original_cell_volume        765.3(2)
_cod_database_code               4329343
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
C1 C 0.6073(5) 0.6454(3) 0.0487(3) 0.0280(7) Uani 1 1 d .
C2 C 0.6222(5) 0.5105(3) 0.1463(3) 0.0260(7) Uani 1 1 d .
C3 C 0.7988(5) 0.4308(4) 0.1551(3) 0.0334(8) Uani 1 1 d .
H3 H 0.9053 0.4592 0.0991 0.040 Uiso 1 1 calc R
C4 C 0.8185(5) 0.3101(4) 0.2455(3) 0.0331(8) Uani 1 1 d .
H4 H 0.9376 0.2581 0.2532 0.040 Uiso 1 1 calc R
C5 C 0.6611(5) 0.2668(3) 0.3247(3) 0.0259(7) Uani 1 1 d .
C6 C 0.4848(5) 0.3436(4) 0.3174(3) 0.0308(8) Uani 1 1 d .
H6 H 0.3789 0.3129 0.3719 0.037 Uiso 1 1 calc R
C7 C 0.4666(5) 0.4667(4) 0.2285(3) 0.0305(8) Uani 1 1 d .
H7 H 0.3469 0.5214 0.2237 0.037 Uiso 1 1 calc R
C8 C 0.5580(7) 0.2661(4) 0.6021(3) 0.0471(11) Uani 1 1 d .
H8A H 0.5613 0.2399 0.6864 0.071 Uiso 1 1 calc R
H8B H 0.4293 0.2979 0.5995 0.071 Uiso 1 1 calc R
H8C H 0.6203 0.3475 0.5630 0.071 Uiso 1 1 calc R
C9 C 0.6544(6) 0.1329(4) 0.5370(3) 0.0321(8) Uani 1 1 d .
C10 C 0.7802(5) -0.0081(3) 0.3918(3) 0.0270(7) Uani 1 1 d .
C11 C 0.8337(5) -0.0597(3) 0.2724(3) 0.0260(7) Uani 1 1 d .
C12 C 0.9994(6) -0.1621(4) 0.2304(3) 0.0358(8) Uani 1 1 d .
H12 H 1.0853 -0.1980 0.2767 0.043 Uiso 1 1 calc R
C13 C 1.0372(6) -0.2110(4) 0.1199(4) 0.0393(9) Uani 1 1 d .
H13 H 1.1493 -0.2802 0.0896 0.047 Uiso 1 1 calc R
C14 C 0.9079(5) -0.1565(4) 0.0549(3) 0.0328(8) Uani 1 1 d .
H14 H 0.9349 -0.1898 -0.0207 0.039 Uiso 1 1 calc R
C15 C 0.7115(5) -0.0103(3) 0.1998(3) 0.0267(7) Uani 1 1 d .
H15 H 0.5996 0.0604 0.2274 0.032 Uiso 1 1 calc R
Cd1 Cd 0.5000 0.0000 0.0000 0.02474(13) Uani 1 2 d S
N1 N 0.6871(4) 0.1362(3) 0.4145(2) 0.0265(6) Uani 1 1 d .
N2 N 0.7208(5) -0.0025(3) 0.5854(2) 0.0359(7) Uani 1 1 d .
N3 N 0.8013(5) -0.0928(3) 0.4933(3) 0.0332(7) Uani 1 1 d .
N4 N 0.7446(4) -0.0579(3) 0.0938(2) 0.0270(6) Uani 1 1 d .
O1 O 0.4748(4) 0.7577(2) 0.0779(2) 0.0336(6) Uani 1 1 d .
O2 O 0.7301(4) 0.6369(3) -0.0512(2) 0.0384(6) Uani 1 1 d .
O3 O 0.2805(4) 0.0915(3) 0.1697(2) 0.0316(6) Uani 1 1 d D
O4 O 0.9593(10) 0.3835(7) 0.4642(8) 0.0651(19) Uani 0.50 1 d P
H3A H 0.275(9) 0.068(6) 0.243(2) 0.078 Uiso 1 1 d D
H3B H 0.278(9) 0.182(3) 0.153(5) 0.078 Uiso 1 1 d D
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'
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'
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
O2 C1 O1 126.4(3) . .
O2 C1 C2 117.0(3) . .
O1 C1 C2 116.5(3) . .
C7 C2 C3 119.3(3) . .
C7 C2 C1 122.2(3) . .
C3 C2 C1 118.4(3) . .
C4 C3 C2 120.3(3) . .
C4 C3 H3 119.9 . .
C2 C3 H3 119.9 . .
C3 C4 C5 119.2(3) . .
C3 C4 H4 120.4 . .
C5 C4 H4 120.4 . .
C6 C5 C4 121.5(3) . .
C6 C5 N1 120.7(3) . .
C4 C5 N1 117.8(3) . .
C5 C6 C7 118.8(3) . .
C5 C6 H6 120.6 . .
C7 C6 H6 120.6 . .
C6 C7 C2 120.8(3) . .
C6 C7 H7 119.6 . .
C2 C7 H7 119.6 . .
C9 C8 H8A 109.5 . .
C9 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C9 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
N2 C9 N1 109.7(3) . .
N2 C9 C8 126.4(3) . .
N1 C9 C8 123.9(3) . .
N3 C10 N1 109.8(3) . .
N3 C10 C11 125.7(3) . .
N1 C10 C11 124.3(3) . .
C12 C11 C15 117.9(3) . .
C12 C11 C10 122.3(3) . .
C15 C11 C10 119.8(3) . .
C13 C12 C11 119.3(3) . .
C13 C12 H12 120.4 . .
C11 C12 H12 120.4 . .
C14 C13 C12 118.7(3) . .
C14 C13 H13 120.6 . .
C12 C13 H13 120.6 . .
N4 C14 C13 123.4(3) . .
N4 C14 H14 118.3 . .
C13 C14 H14 118.3 . .
N4 C15 C11 123.6(3) . .
N4 C15 H15 118.2 . .
C11 C15 H15 118.2 . .
O1 Cd1 O1 180.0 1_545 2_665
O1 Cd1 O3 88.01(9) 1_545 2_655
O1 Cd1 O3 91.99(9) 2_665 2_655
O1 Cd1 O3 91.99(9) 1_545 .
O1 Cd1 O3 88.01(9) 2_665 .
O3 Cd1 O3 180.00(17) 2_655 .
O1 Cd1 N4 95.22(9) 1_545 2_655
O1 Cd1 N4 84.78(9) 2_665 2_655
O3 Cd1 N4 92.37(9) 2_655 2_655
O3 Cd1 N4 87.63(9) . 2_655
O1 Cd1 N4 84.78(9) 1_545 .
O1 Cd1 N4 95.22(9) 2_665 .
O3 Cd1 N4 87.63(9) 2_655 .
O3 Cd1 N4 92.37(9) . .
N4 Cd1 N4 180.00(10) 2_655 .
C9 N1 C10 105.2(3) . .
C9 N1 C5 127.5(3) . .
C10 N1 C5 126.5(3) . .
C9 N2 N3 108.1(3) . .
C10 N3 N2 107.2(3) . .
C15 N4 C14 117.1(3) . .
C15 N4 Cd1 119.3(2) . .
C14 N4 Cd1 122.8(2) . .
C1 O1 Cd1 122.3(2) . 1_565
Cd1 O3 H3A 131(4) . .
Cd1 O3 H3B 101(4) . .
H3A O3 H3B 107(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.247(4) .
C1 O1 1.264(4) .
C1 C2 1.512(4) .
C2 C7 1.384(5) .
C2 C3 1.390(5) .
C3 C4 1.379(5) .
C3 H3 0.9400 .
C4 C5 1.381(5) .
C4 H4 0.9400 .
C5 C6 1.377(5) .
C5 N1 1.440(4) .
C6 C7 1.382(5) .
C6 H6 0.9400 .
C7 H7 0.9400 .
C8 C9 1.485(5) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C8 H8C 0.9700 .
C9 N2 1.303(5) .
C9 N1 1.365(4) .
C10 N3 1.306(4) .
C10 N1 1.375(4) .
C10 C11 1.469(5) .
C11 C12 1.383(5) .
C11 C15 1.394(5) .
C12 C13 1.377(5) .
C12 H12 0.9400 .
C13 C14 1.375(5) .
C13 H13 0.9400 .
C14 N4 1.347(5) .
C14 H14 0.9400 .
C15 N4 1.330(4) .
C15 H15 0.9400 .
Cd1 O1 2.290(2) 1_545
Cd1 O1 2.290(2) 2_665
Cd1 O3 2.300(2) 2_655
Cd1 O3 2.300(2) .
Cd1 N4 2.375(3) 2_655
Cd1 N4 2.375(3) .
N2 N3 1.386(4) .
O1 Cd1 2.290(2) 1_565
O3 H3A 0.827(19) .
O3 H3B 0.823(19) .
