#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:13:03 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179619 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/83/4508315.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_4508315
loop_
_publ_author_name
'Mautner, Franz A.'
'Louka, Febee R.'
'Hofer, Johannes'
'Spell, Mark'
'Lefèvre, Antoine'
'Guilbeau, Ashley E.'
'Massoud, Salah S.'
_publ_section_title
;
 One-Dimensional Cadmium Polymers with Alternative di(EO/EE) and
 di(EO/EO/EO/EE) Bridged Azide Bonding Modes
;
_journal_issue                   10
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4518
_journal_paper_doi               10.1021/cg400998r
_journal_volume                  13
_journal_year                    2013
_chemical_formula_moiety         'C36 H38 Cd2 N18'
_chemical_formula_sum            'C36 H38 Cd2 N18'
_chemical_formula_weight         947.66
_chemical_name_common            '[Cd(QUIN-R)(N3)2]2'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 111.624(17)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.5324(9)
_cell_length_b                   26.1975(18)
_cell_length_c                   7.8996(6)
_cell_measurement_reflns_used    2000
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      1.65
_cell_volume                     1833.9(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART CCD'
_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  0.0368
_diffrn_reflns_av_sigmaI/netI    0.0326
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            14477
_diffrn_reflns_theta_full        26.35
_diffrn_reflns_theta_max         26.35
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    1.216
_exptl_absorpt_correction_T_max  0.8018
_exptl_absorpt_correction_T_min  0.6755
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.716
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.924
_refine_diff_density_min         -0.701
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.166
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         3729
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.166
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0397
_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)+(0.0299P)²+4.1985P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0854
_refine_ls_wR_factor_ref         0.0872
_reflns_number_gt                3443
_reflns_number_total             3729
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg400998r_si_003.cif
_cod_data_source_block           s2266b
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4508315
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, 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
Cd1 Cd 0.11699(3) 0.106767(10) 0.07262(3) 0.01744(10) Uani 1 1 d .
N1 N 0.3235(4) 0.09295(11) -0.0129(4) 0.0194(6) Uani 1 1 d .
N2 N 0.1063(3) 0.16808(12) -0.1686(4) 0.0198(6) Uani 1 1 d .
N3 N -0.1107(3) 0.14259(12) 0.0480(4) 0.0210(7) Uani 1 1 d .
N11 N -0.0300(4) 0.04247(13) -0.1745(5) 0.0289(8) Uani 1 1 d .
N12 N 0.0730(3) -0.00079(12) 0.2144(4) 0.0199(7) Uani 1 1 d .
N13 N 0.1171(4) 0.04090(12) 0.2644(4) 0.0262(7) Uani 1 1 d .
N21 N 0.2341(4) 0.15897(12) 0.3138(4) 0.0236(7) Uani 1 1 d .
N22 N 0.3550(4) 0.17759(12) 0.3474(4) 0.0207(7) Uani 1 1 d .
N23 N 0.4730(4) 0.19667(14) 0.3844(5) 0.0335(8) Uani 1 1 d .
C1 C 0.2200(5) 0.20863(15) -0.0955(6) 0.0268(9) Uani 1 1 d .
H1A H 0.3171 0.1932 -0.0220 0.040 Uiso 1 1 calc R
H1B H 0.1876 0.2318 -0.0194 0.040 Uiso 1 1 calc R
H1C H 0.2308 0.2278 -0.1965 0.040 Uiso 1 1 calc R
C2 C 0.1537(4) 0.13428(14) -0.2879(5) 0.0205(8) Uani 1 1 d .
H2A H 0.1678 0.1549 -0.3853 0.025 Uiso 1 1 calc R
H2B H 0.0730 0.1091 -0.3463 0.025 Uiso 1 1 calc R
C3 C 0.2983(4) 0.10643(14) -0.1840(5) 0.0206(8) Uani 1 1 d .
C4 C 0.4036(4) 0.09686(14) -0.2664(5) 0.0225(8) Uani 1 1 d .
H4 H 0.3823 0.1067 -0.3891 0.027 Uiso 1 1 calc R
C5 C 0.5369(4) 0.07323(14) -0.1686(5) 0.0237(8) Uani 1 1 d .
H5 H 0.6081 0.0662 -0.2238 0.028 Uiso 1 1 calc R
C6 C 0.5683(4) 0.05945(14) 0.0131(5) 0.0208(8) Uani 1 1 d .
C7 C 0.7054(4) 0.03591(14) 0.1242(6) 0.0240(8) Uani 1 1 d .
H7 H 0.7792 0.0280 0.0740 0.029 Uiso 1 1 calc R
C8 C 0.7327(4) 0.02447(15) 0.3016(6) 0.0266(9) Uani 1 1 d .
H8 H 0.8254 0.0089 0.3745 0.032 Uiso 1 1 calc R
C9 C 0.6227(4) 0.03576(15) 0.3771(5) 0.0252(8) Uani 1 1 d .
H9 H 0.6424 0.0280 0.5013 0.030 Uiso 1 1 calc R
C10 C 0.4877(4) 0.05785(14) 0.2729(5) 0.0211(8) Uani 1 1 d .
H10 H 0.4143 0.0648 0.3248 0.025 Uiso 1 1 calc R
C11 C 0.4579(4) 0.07026(14) 0.0895(5) 0.0196(7) Uani 1 1 d .
C12 C -0.0414(4) 0.19239(15) -0.2737(5) 0.0247(8) Uani 1 1 d .
H12A H -0.0488 0.1976 -0.4008 0.030 Uiso 1 1 calc R
H12B H -0.0454 0.2264 -0.2207 0.030 Uiso 1 1 calc R
C20 C -0.1351(4) 0.14618(15) 0.2043(5) 0.0233(8) Uani 1 1 d .
H20 H -0.0677 0.1294 0.3094 0.028 Uiso 1 1 calc R
C18 C -0.3499(4) 0.19915(15) 0.0668(6) 0.0255(9) Uani 1 1 d .
H18 H -0.4310 0.2192 0.0729 0.031 Uiso 1 1 calc R
C16 C -0.2052(4) 0.16595(15) -0.1016(5) 0.0224(8) Uani 1 1 d .
C19 C -0.2554(4) 0.17358(16) 0.2179(6) 0.0275(9) Uani 1 1 d .
H19 H -0.2720 0.1746 0.3293 0.033 Uiso 1 1 calc R
C17 C -0.3247(4) 0.19520(15) -0.0943(6) 0.0257(9) Uani 1 1 d .
H17 H -0.3891 0.2125 -0.2001 0.031 Uiso 1 1 calc R
C15 C -0.1763(4) 0.16100(16) -0.2750(5) 0.0248(8) Uani 1 1 d .
H15A H -0.2672 0.1722 -0.3781 0.030 Uiso 1 1 calc R
H15B H -0.1584 0.1246 -0.2946 0.030 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'
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
N21 Cd1 N13 91.05(12) .
N21 Cd1 N3 88.97(11) .
N13 Cd1 N3 97.65(12) .
N21 Cd1 N1 97.46(11) .
N13 Cd1 N1 106.22(11) .
N3 Cd1 N1 155.10(11) .
N21 Cd1 N2 97.08(11) .
N13 Cd1 N2 171.69(11) .
N3 Cd1 N2 84.27(10) .
N1 Cd1 N2 71.10(10) .
N21 Cd1 N11 172.95(11) .
N13 Cd1 N11 82.89(11) .
N3 Cd1 N11 88.28(11) .
N1 Cd1 N11 87.72(11) .
N2 Cd1 N11 89.10(10) .
C3 N1 C11 119.5(3) .
C3 N1 Cd1 113.4(2) .
C11 N1 Cd1 126.9(2) .
C1 N2 C2 109.1(3) .
C1 N2 C12 108.5(3) .
C2 N2 C12 110.4(3) .
C1 N2 Cd1 110.6(2) .
C2 N2 Cd1 99.6(2) .
C12 N2 Cd1 118.1(2) .
C16 N3 C20 119.4(3) .
C16 N3 Cd1 124.5(2) .
C20 N3 Cd1 115.3(2) .
N12 N11 Cd1 149.0(3) 3
N11 N12 N13 176.4(4) 3
N12 N13 Cd1 124.0(3) .
N22 N21 Cd1 124.8(3) .
N23 N22 N21 178.0(4) .
N2 C1 H1A 109.5 .
N2 C1 H1B 109.5 .
H1A C1 H1B 109.5 .
N2 C1 H1C 109.5 .
H1A C1 H1C 109.5 .
H1B C1 H1C 109.5 .
N2 C2 C3 112.1(3) .
N2 C2 H2A 109.2 .
C3 C2 H2A 109.2 .
N2 C2 H2B 109.2 .
C3 C2 H2B 109.2 .
H2A C2 H2B 107.9 .
N1 C3 C4 122.1(3) .
N1 C3 C2 117.9(3) .
C4 C3 C2 120.0(3) .
C5 C4 C3 119.5(4) .
C5 C4 H4 120.3 .
C3 C4 H4 120.3 .
C4 C5 C6 119.9(3) .
C4 C5 H5 120.0 .
C6 C5 H5 120.0 .
C5 C6 C7 123.1(3) .
C5 C6 C11 118.1(3) .
C7 C6 C11 118.8(4) .
C8 C7 C6 121.1(4) .
C8 C7 H7 119.5 .
C6 C7 H7 119.5 .
C7 C8 C9 119.8(4) .
C7 C8 H8 120.1 .
C9 C8 H8 120.1 .
C10 C9 C8 120.7(4) .
C10 C9 H9 119.6 .
C8 C9 H9 119.6 .
C9 C10 C11 120.2(4) .
C9 C10 H10 119.9 .
C11 C10 H10 119.9 .
N1 C11 C10 119.8(3) .
N1 C11 C6 120.8(3) .
C10 C11 C6 119.4(3) .
N2 C12 C15 113.3(3) .
N2 C12 H12A 108.9 .
C15 C12 H12A 108.9 .
N2 C12 H12B 108.9 .
C15 C12 H12B 108.9 .
H12A C12 H12B 107.7 .
N3 C20 C19 122.4(4) .
N3 C20 H20 118.8 .
C19 C20 H20 118.8 .
C19 C18 C17 118.8(4) .
C19 C18 H18 120.6 .
C17 C18 H18 120.6 .
N3 C16 C17 120.6(4) .
N3 C16 C15 118.4(3) .
C17 C16 C15 121.0(4) .
C18 C19 C20 118.6(4) .
C18 C19 H19 120.7 .
C20 C19 H19 120.7 .
C18 C17 C16 120.1(4) .
C18 C17 H17 119.9 .
C16 C17 H17 119.9 .
C16 C15 C12 112.7(3) .
C16 C15 H15A 109.0 .
C12 C15 H15A 109.0 .
C16 C15 H15B 109.0 .
C12 C15 H15B 109.0 .
H15A C15 H15B 107.8 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N21 2.276(3) .
Cd1 N13 2.296(3) .
Cd1 N3 2.306(3) .
Cd1 N1 2.332(3) .
Cd1 N2 2.466(3) .
Cd1 N11 2.568(3) .
N1 C3 1.331(5) .
N1 C11 1.373(5) .
N2 C1 1.475(5) .
N2 C2 1.480(5) .
N2 C12 1.489(5) .
N3 C16 1.341(5) .
N3 C20 1.341(5) .
N11 N12 1.168(5) 3
N12 N11 1.168(5) 3
N12 N13 1.185(4) .
N21 N22 1.188(4) .
N22 N23 1.166(5) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C2 C3 1.507(5) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 C4 1.405(5) .
C4 C5 1.368(6) .
C4 H4 0.9500 .
C5 C6 1.401(5) .
C5 H5 0.9500 .
C6 C7 1.418(5) .
C6 C11 1.422(5) .
C7 C8 1.361(6) .
C7 H7 0.9500 .
C8 C9 1.416(6) .
C8 H8 0.9500 .
C9 C10 1.374(5) .
C9 H9 0.9500 .
C10 C11 1.408(5) .
C10 H10 0.9500 .
C12 C15 1.524(5) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C20 C19 1.391(5) .
C20 H20 0.9500 .
C18 C19 1.376(6) .
C18 C17 1.383(6) .
C18 H18 0.9500 .
C16 C17 1.391(5) .
C16 C15 1.499(5) .
C19 H19 0.9500 .
C17 H17 0.9500 .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
