#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:17:06 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179569 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/35/4503567.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_4503567
loop_
_publ_author_name
'Abrahams, Brendan F.'
'Hudson, Timothy A.'
'Robson, Richard'
_publ_section_title
;
 A New Approach to TCNQ-Based Coordination Polymers via TCNQH2
;
_journal_issue                   4
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1123
_journal_paper_doi               10.1021/cg800048e
_journal_volume                  8
_journal_year                    2008
_chemical_formula_sum            'C74 H48 Cd2 N12 P2'
_chemical_formula_weight         1391.98
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   12.6751(6)
_cell_length_b                   12.6751(6)
_cell_length_c                   32.243(3)
_cell_measurement_reflns_used    3828
_cell_measurement_temperature    130(1)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.24
_cell_volume                     4486.1(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker 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  0.0275
_diffrn_reflns_av_sigmaI/netI    0.0256
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            9516
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    0.822
_exptl_absorpt_correction_T_max  0.940
_exptl_absorpt_correction_T_min  0.836
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS, Area-Detector absorption correction, Siemens Industrial
 Automation Inc., Madison, WI, USA, 1996.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'hexagonal prism'
_exptl_crystal_F_000             2106
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.075
_refine_diff_density_max         0.673
_refine_diff_density_min         -0.771
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         2294
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0374
_refine_ls_R_factor_gt           0.0314
_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)+(0.0287P)²+17.0740P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0745
_refine_ls_wR_factor_ref         0.0767
_reflns_number_gt                2015
_reflns_number_total             2294
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg800048e-file002.cif
_cod_data_source_block           rrcdhx1a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               4503567
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
Cd1 Cd 0.3333 0.6667 0.1667 0.01476(11) Uani 1 6 d S
Cd2 Cd 0.0000 0.0000 0.0000 0.01641(11) Uani 1 6 d S
C5 C 0.0407(2) 0.2139(2) 0.07478(7) 0.0181(5) Uani 1 1 d .
C6 C 0.1390(2) 0.3912(2) 0.11938(7) 0.0185(5) Uani 1 1 d .
C2 C -0.0653(2) 0.2197(2) 0.13911(7) 0.0174(4) Uani 1 1 d .
N2 N 0.21585(19) 0.48808(18) 0.12814(6) 0.0212(4) Uani 1 1 d .
C1 C -0.1668(2) 0.1056(2) 0.13113(7) 0.0196(5) Uani 1 1 d .
H1 H -0.1682 0.0626 0.1068 0.024 Uiso 1 1 calc R
C3 C -0.0676(2) 0.2797(2) 0.17540(7) 0.0197(5) Uani 1 1 d .
H3 H -0.0001 0.3575 0.1817 0.024 Uiso 1 1 calc R
C4 C 0.0400(2) 0.2752(2) 0.11090(7) 0.0183(5) Uani 1 1 d .
N1 N 0.03591(19) 0.15919(18) 0.04544(6) 0.0219(4) Uani 1 1 d .
P1 P 0.6667 0.3333 0.08842(3) 0.0221(2) Uani 1 3 d S
C12 C 0.5455(2) 0.3544(2) 0.06993(8) 0.0246(5) Uani 1 1 d .
C8 C 0.5334(2) 0.4503(2) 0.08535(9) 0.0297(6) Uani 1 1 d .
H8 H 0.5894 0.5039 0.1054 0.036 Uiso 1 1 calc R
C11 C 0.6667 0.3333 0.14377(14) 0.0282(10) Uani 1 3 d S
H11A H 0.6780 0.4112 0.1539 0.042 Uiso 0.33 1 calc PR
H11B H 0.7332 0.3220 0.1539 0.042 Uiso 0.33 1 calc PR
H11C H 0.5888 0.2668 0.1539 0.042 Uiso 0.33 1 calc PR
C7 C 0.3685(3) 0.2930(3) 0.02772(9) 0.0413(7) Uani 1 1 d .
H7 H 0.3108 0.2384 0.0082 0.050 Uiso 1 1 calc R
C13 C 0.4619(3) 0.2751(3) 0.04106(9) 0.0356(7) Uani 1 1 d .
H13 H 0.4691 0.2090 0.0306 0.043 Uiso 1 1 calc R
C10 C 0.3586(3) 0.3893(3) 0.04254(9) 0.0336(6) Uani 1 1 d .
H10 H 0.2951 0.4019 0.0327 0.040 Uiso 1 1 calc R
C9 C 0.4398(3) 0.4675(3) 0.07142(9) 0.0332(6) Uani 1 1 d .
H9 H 0.4317 0.5333 0.0818 0.040 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
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
N2 Cd1 N2 180.0 15 3_565
N2 Cd1 N2 85.40(7) 15 .
N2 Cd1 N2 94.60(7) 3_565 .
N2 Cd1 N2 85.40(7) 15 2_665
N2 Cd1 N2 94.60(7) 3_565 2_665
N2 Cd1 N2 94.60(7) . 2_665
N2 Cd1 N2 94.60(7) 15 13_565
N2 Cd1 N2 85.40(7) 3_565 13_565
N2 Cd1 N2 180.0 . 13_565
N2 Cd1 N2 85.40(7) 2_665 13_565
N2 Cd1 N2 94.60(7) 15 14_455
N2 Cd1 N2 85.40(7) 3_565 14_455
N2 Cd1 N2 85.40(7) . 14_455
N2 Cd1 N2 180.0 2_665 14_455
N2 Cd1 N2 94.60(7) 13_565 14_455
N1 Cd2 N1 180.00(13) 10 .
N1 Cd2 N1 85.15(7) 10 12
N1 Cd2 N1 94.85(7) . 12
N1 Cd2 N1 94.85(7) 10 3
N1 Cd2 N1 85.15(7) . 3
N1 Cd2 N1 180.00(12) 12 3
N1 Cd2 N1 94.85(7) 10 2
N1 Cd2 N1 85.15(7) . 2
N1 Cd2 N1 94.85(7) 12 2
N1 Cd2 N1 85.15(7) 3 2
N1 Cd2 N1 85.15(7) 10 11
N1 Cd2 N1 94.85(7) . 11
N1 Cd2 N1 85.15(7) 12 11
N1 Cd2 N1 94.85(7) 3 11
N1 Cd2 N1 180.0(2) 2 11
N1 C5 C4 176.8(3) . .
N2 C6 C4 175.5(3) . .
C1 C2 C3 117.1(2) . .
C1 C2 C4 121.8(2) . .
C3 C2 C4 121.1(2) . .
C6 N2 Cd1 160.60(19) . .
C3 C1 C2 121.5(2) 13_455 .
C1 C3 C2 121.4(2) 13_455 .
C6 C4 C5 119.5(2) . .
C6 C4 C2 120.2(2) . .
C5 C4 C2 120.3(2) . .
C5 N1 Cd2 162.89(19) . .
C11 P1 C12 109.48(9) . 2_655
C11 P1 C12 109.48(9) . 3_665
C12 P1 C12 109.46(9) 2_655 3_665
C11 P1 C12 109.48(9) . .
C12 P1 C12 109.46(9) 2_655 .
C12 P1 C12 109.46(9) 3_665 .
C13 C12 C8 119.6(2) . .
C13 C12 P1 121.1(2) . .
C8 C12 P1 119.3(2) . .
C9 C8 C12 120.0(3) . .
C10 C7 C13 120.3(3) . .
C7 C13 C12 119.7(3) . .
C7 C10 C9 120.6(3) . .
C10 C9 C8 119.8(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N2 2.348(2) 15
Cd1 N2 2.348(2) 3_565
Cd1 N2 2.348(2) .
Cd1 N2 2.348(2) 2_665
Cd1 N2 2.348(2) 13_565
Cd1 N2 2.348(2) 14_455
Cd2 N1 2.347(2) 10
Cd2 N1 2.347(2) .
Cd2 N1 2.347(2) 12
Cd2 N1 2.347(2) 3
Cd2 N1 2.347(2) 2
Cd2 N1 2.347(2) 11
C5 N1 1.156(3) .
C5 C4 1.403(3) .
C6 N2 1.157(3) .
C6 C4 1.402(3) .
C2 C1 1.398(3) .
C2 C3 1.404(3) .
C2 C4 1.471(3) .
C1 C3 1.387(3) 13_455
C3 C1 1.387(3) 13_455
P1 C11 1.785(5) .
P1 C12 1.787(3) 2_655
P1 C12 1.787(3) 3_665
P1 C12 1.787(3) .
C12 C13 1.391(4) .
C12 C8 1.391(4) .
C8 C9 1.384(4) .
C7 C10 1.374(4) .
C7 C13 1.381(4) .
C10 C9 1.375(4) .
