#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:57:42 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180365 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/34/7203464.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_7203464
loop_
_publ_author_name
'Carlucci, Lucia'
'Ciani, Gianfranco'
'Proserpio, Davide M.'
'Porta, Francesca'
_publ_section_title
;
 New metal?organic frameworks and supramolecular arrays assembled with
 the bent ditopic ligand 4,4-diaminodiphenylmethane
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              696
_journal_paper_doi               10.1039/b606482e
_journal_volume                  8
_journal_year                    2006
_chemical_formula_sum            'C13 H14 Cd Cl2 N2'
_chemical_formula_weight         381.56
_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
_cell_angle_alpha                104.701(4)
_cell_angle_beta                 95.868(4)
_cell_angle_gamma                94.544(4)
_cell_formula_units_Z            2
_cell_length_a                   6.4441(12)
_cell_length_b                   10.0237(19)
_cell_length_c                   12.366(2)
_cell_measurement_reflns_used    3590
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27
_cell_measurement_theta_min      3
_cell_volume                     764.0(2)
_computing_molecular_graphics    Topos
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      293(2)
_diffrn_detector_type            CCD_plate
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device       SMART
_diffrn_measurement_method       omega-scan
_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  0.0233
_diffrn_reflns_av_sigmaI/netI    0.0344
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9035
_diffrn_reflns_theta_full        30.02
_diffrn_reflns_theta_max         30.02
_diffrn_reflns_theta_min         1.72
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.763
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             376
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.443
_refine_diff_density_min         -0.403
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     158
_refine_ls_number_reflns         4385
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_obs          0.0331
_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)+(0.0593P)²+0.2636P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1017
_refine_ls_wR_factor_obs         0.0962
_reflns_number_observed          3643
_reflns_number_total             4385
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b606482e.txt
_cod_data_source_block           9
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7203464
#BEGIN Tags that were not found in dictionaries:
_diffrn_measurement_domega       0.30
_diffrn_measurement_rtime        20
#END Tags that were not found in dictionaries
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd Cd 0.27301(3) 0.58291(2) 0.051204(18) 0.03278(9) Uani 1 1 d . . .
Cl2 Cl 0.07217(12) 0.34952(8) 0.05611(7) 0.03855(17) Uani 1 1 d . . .
Cl1 Cl 0.37753(12) 0.45823(9) -0.15117(6) 0.03872(17) Uani 1 1 d . . .
N1 N 0.4438(4) 0.7825(3) 0.0112(2) 0.0378(6) Uani 1 1 d . . .
H1A H 0.5754 0.7652 -0.0013 0.045 Uiso 1 1 calc R . .
H1B H 0.3770 0.7921 -0.0534 0.045 Uiso 1 1 calc R . .
C1 C 0.4560(5) 0.9115(3) 0.0938(3) 0.0365(6) Uani 1 1 d . . .
C6 C 0.2796(6) 0.9810(4) 0.1078(3) 0.0423(7) Uani 1 1 d . . .
H6 H 0.1546 0.9447 0.0613 0.051 Uiso 1 1 calc R . .
C8 C 0.5795(9) 1.3004(4) 0.4641(3) 0.0653(13) Uani 1 1 d . . .
C5 C 0.2880(7) 1.1038(4) 0.1904(3) 0.0525(9) Uani 1 1 d . . .
H5 H 0.1672 1.1485 0.1988 0.063 Uiso 1 1 calc R . .
C4 C 0.4695(8) 1.1624(4) 0.2607(3) 0.0568(10) Uani 1 1 d . . .
C3 C 0.6422(8) 1.0929(5) 0.2455(3) 0.0614(11) Uani 1 1 d . . .
H3 H 0.7666 1.1304 0.2921 0.074 Uiso 1 1 calc R . .
C2 C 0.6410(6) 0.9684(4) 0.1632(3) 0.0478(8) Uani 1 1 d . . .
H2 H 0.7623 0.9243 0.1552 0.057 Uiso 1 1 calc R . .
C7 C 0.4776(11) 1.3009(5) 0.3488(3) 0.0863(18) Uani 1 1 d . . .
H7A H 0.5544 1.3721 0.3235 0.104 Uiso 1 1 calc R . .
H7B H 0.3357 1.3252 0.3546 0.104 Uiso 1 1 calc R . .
C9 C 0.7494(9) 1.3913(5) 0.5182(4) 0.0727(14) Uani 1 1 d . . .
H9 H 0.8030 1.4557 0.4829 0.087 Uiso 1 1 calc R . .
C13 C 0.4996(10) 1.2105(6) 0.5196(4) 0.092(2) Uani 1 1 d . . .
H13 H 0.3789 1.1508 0.4871 0.110 Uiso 1 1 calc R . .
C10 C 0.8457(7) 1.3913(5) 0.6242(4) 0.0639(11) Uani 1 1 d . . .
H10 H 0.9592 1.4565 0.6591 0.077 Uiso 1 1 calc R . .
C12 C 0.5990(10) 1.2075(5) 0.6260(4) 0.0834(18) Uani 1 1 d . . .
H12 H 0.5445 1.1441 0.6619 0.100 Uiso 1 1 calc R . .
C11 C 0.7740(6) 1.2960(4) 0.6773(3) 0.0432(7) Uani 1 1 d . . .
N2 N 0.8648(5) 1.2948(3) 0.7874(2) 0.0422(6) Uiso 1 1 d . . .
H2A H 1.0012 1.3272 0.7947 0.051 Uiso 1 1 calc R . .
H2B H 0.8603 1.2055 0.7893 0.051 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'
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'
H H 0.0000 0.0000 '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
N2 Cd N1 96.18(10) 2_676 . ?
N2 Cd Cl1 97.66(7) 2_676 2_665 ?
N1 Cd Cl1 89.84(7) . 2_665 ?
N2 Cd Cl2 91.86(8) 2_676 . ?
N1 Cd Cl2 169.84(7) . . ?
Cl1 Cd Cl2 95.24(3) 2_665 . ?
N2 Cd Cl1 170.51(7) 2_676 . ?
N1 Cd Cl1 81.83(7) . . ?
Cl1 Cd Cl1 91.63(3) 2_665 . ?
Cl2 Cd Cl1 89.22(3) . . ?
N2 Cd Cl2 82.56(7) 2_676 2_565 ?
N1 Cd Cl2 84.20(7) . 2_565 ?
Cl1 Cd Cl2 174.02(2) 2_665 2_565 ?
Cl2 Cd Cl2 90.73(3) . 2_565 ?
Cl1 Cd Cl2 88.00(3) . 2_565 ?
Cd Cl2 Cd 89.27(3) . 2_565 ?
Cd Cl1 Cd 88.37(3) 2_665 . ?
C1 N1 Cd 117.66(19) . . ?
C1 N1 C7 1.20(17) . . ?
Cd N1 C7 116.58(10) . . ?
C1 N1 N2 33.05(16) . . ?
Cd N1 N2 96.13(7) . . ?
C7 N1 N2 32.89(5) . . ?
C1 N1 H1A 107.9 . . ?
Cd N1 H1A 107.9 . . ?
C7 N1 H1A 108.9 . . ?
N2 N1 H1A 93.6 . . ?
C1 N1 H1B 107.9 . . ?
Cd N1 H1B 107.9 . . ?
C7 N1 H1B 108.0 . . ?
N2 N1 H1B 140.9 . . ?
H1A N1 H1B 107.2 . . ?
C6 C1 C2 118.8(3) . . ?
C6 C1 N1 119.9(3) . . ?
C2 C1 N1 121.3(3) . . ?
C5 C6 C1 120.3(3) . . ?
C5 C6 H6 119.8 . . ?
C1 C6 H6 119.8 . . ?
C13 C8 C9 117.5(4) . . ?
C13 C8 C7 120.6(5) . . ?
C9 C8 C7 121.9(4) . . ?
C4 C5 C6 122.0(4) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
C3 C4 C5 116.9(4) . . ?
C3 C4 C7 121.8(4) . . ?
C5 C4 C7 121.2(4) . . ?
C4 C3 C2 123.1(4) . . ?
C4 C3 H3 118.5 . . ?
C2 C3 H3 118.5 . . ?
C1 C2 C3 118.9(4) . . ?
C1 C2 H2 120.6 . . ?
C3 C2 H2 120.6 . . ?
C8 C7 C4 113.7(4) . . ?
C8 C7 N2 0.4(2) . . ?
C4 C7 N2 113.4(3) . . ?
C8 C7 N1 114.6(3) . . ?
C4 C7 N1 0.86(19) . . ?
N2 C7 N1 114.21(9) . . ?
C8 C7 H7A 108.8 . . ?
C4 C7 H7A 108.8 . . ?
N2 C7 H7A 109.1 . . ?
N1 C7 H7A 108.2 . . ?
C8 C7 H7B 108.8 . . ?
C4 C7 H7B 108.8 . . ?
N2 C7 H7B 108.9 . . ?
N1 C7 H7B 108.5 . . ?
H7A C7 H7B 107.7 . . ?
C8 C9 C10 122.5(4) . . ?
C8 C9 H9 118.8 . . ?
C10 C9 H9 118.8 . . ?
C8 C13 C12 120.4(5) . . ?
C8 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C11 C10 C9 120.3(4) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C11 C12 C13 121.3(4) . . ?
C11 C12 H12 119.3 . . ?
C13 C12 H12 119.3 . . ?
C10 C11 C12 117.9(4) . . ?
C10 C11 N2 122.0(3) . . ?
C12 C11 N2 119.9(3) . . ?
C11 N2 Cd 120.5(2) . 2_676 ?
C11 N2 C7 1.54(18) . . ?
Cd N2 C7 119.18(11) 2_676 . ?
C11 N2 N1 32.37(17) . . ?
Cd N2 N1 141.64(9) 2_676 . ?
C7 N2 N1 32.91(5) . . ?
C11 N2 H2A 107.2 . . ?
Cd N2 H2A 107.2 2_676 . ?
C7 N2 H2A 108.6 . . ?
N1 N2 H2A 108.1 . . ?
C11 N2 H2B 107.2 . . ?
Cd N2 H2B 107.2 2_676 . ?
C7 N2 H2B 107.2 . . ?
N1 N2 H2B 76.2 . . ?
H2A N2 H2B 106.8 . . ?
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
Cd N2 2.360(3) 2_676 ?
Cd N1 2.392(3) . ?
Cd Cl1 2.5703(8) 2_665 ?
Cd Cl2 2.6000(9) . ?
Cd Cl1 2.6776(9) . ?
Cd Cl2 2.6943(8) 2_565 ?
Cl2 Cd 2.6943(8) 2_565 ?
Cl1 Cd 2.5703(8) 2_665 ?
N1 C1 1.421(4) . ?
N1 C7 5.754(5) . ?
N1 N2 9.659(4) . ?
N1 H1A 0.9000 . ?
N1 H1B 0.9000 . ?
C1 C6 1.383(5) . ?
C1 C2 1.385(5) . ?
C6 C5 1.379(5) . ?
C6 H6 0.9300 . ?
C8 C13 1.364(7) . ?
C8 C9 1.364(7) . ?
C8 C7 1.508(6) . ?
C5 C4 1.376(6) . ?
C5 H5 0.9300 . ?
C4 C3 1.362(7) . ?
C4 C7 1.526(6) . ?
C3 C2 1.395(6) . ?
C3 H3 0.9300 . ?
C2 H2 0.9300 . ?
C7 N2 5.750(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C9 C10 1.393(6) . ?
C9 H9 0.9300 . ?
C13 C12 1.412(6) . ?
C13 H13 0.9300 . ?
C10 C11 1.366(5) . ?
C10 H10 0.9300 . ?
C12 C11 1.368(6) . ?
C12 H12 0.9300 . ?
C11 N2 1.429(4) . ?
N2 Cd 2.360(3) 2_676 ?
N2 H2A 0.9000 . ?
N2 H2B 0.9000 . ?
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
Cd N1 C7 N2 56.36(17) . . . . ?
N1 C7 N2 Cd -142.19(12) . . . 2_676 ?
Cd N1 N2 Cd -71.93(16) . . . 2_676 ?
