#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:11:53 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179618 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/82/4508247.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_4508247
loop_
_publ_author_name
'Mukherjee, Gargi'
'Biradha, Kumar'
_publ_section_title
;
 Coordination Polymers Containing M2L2and M4L4Metallacylces of
 Bis(pyridylcarboxamido)alkanes with an Odd Number of −(CH2)--
 Groups as Spacers: Guest Inclusion and Networks Recognition via α Sheet
;
_journal_issue                   9
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4100
_journal_paper_doi               10.1021/cg400918d
_journal_volume                  13
_journal_year                    2013
_chemical_formula_sum            'C30 H36 Cd Cl2 N8 O14'
_chemical_formula_weight         915.97
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 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                 120.7200(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.6920(14)
_cell_length_b                   7.2297(4)
_cell_length_c                   19.8774(10)
_cell_measurement_reflns_used    3479
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      1.65
_cell_volume                     3544.7(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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    0.0197
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            21367
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    0.848
_exptl_absorpt_correction_T_max  0.873
_exptl_absorpt_correction_T_min  0.833
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.716
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1864
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.736
_refine_diff_density_min         -0.546
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.934
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     249
_refine_ls_number_reflns         3479
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.934
_refine_ls_R_factor_all          0.0343
_refine_ls_R_factor_gt           0.0309
_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)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1040
_refine_ls_wR_factor_ref         0.1082
_reflns_number_gt                3195
_reflns_number_total             3479
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg400918d_si_002.cif
_cod_data_source_block           7
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' 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_sg_symbol_H-M      C2/c
_cod_database_code               4508247
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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 0.5000 0.54599(3) 0.7500 0.02483(13) Uani 1 2 d S
Cl1 Cl 1.13783(3) 1.44524(9) 0.99685(5) 0.0414(2) Uani 1 1 d .
O101 O 1.08426(13) 1.4830(6) 0.9361(3) 0.138(2) Uani 1 1 d .
O102 O 1.1468(2) 1.4979(5) 1.0711(2) 0.1158(15) Uani 1 1 d .
O103 O 1.14899(10) 1.2512(3) 0.99723(14) 0.0561(6) Uani 1 1 d .
O104 O 1.17306(12) 1.5479(3) 0.98196(19) 0.0685(8) Uani 1 1 d .
O1W O 0.49830(7) 0.7863(3) 0.82785(10) 0.0384(4) Uani 1 1 d .
N11 N 0.59495(8) 0.5688(3) 0.81699(12) 0.0307(5) Uani 1 1 d .
O11 O 0.65836(9) 1.0440(3) 0.78300(16) 0.0600(7) Uani 1 1 d .
C10 C 0.69126(11) 0.9332(3) 0.82936(15) 0.0339(6) Uani 1 1 d .
C11 C 0.67277(9) 0.7518(3) 0.84492(14) 0.0297(5) Uani 1 1 d .
C12 C 0.61733(10) 0.7251(3) 0.81014(13) 0.0311(5) Uani 1 1 d .
H12 H 0.5944 0.8210 0.7804 0.037 Uiso 1 1 calc R
C13 C 0.62875(11) 0.4315(4) 0.86090(16) 0.0339(6) Uani 1 1 d .
H13 H 0.6140 0.3215 0.8659 0.041 Uiso 1 1 calc R
C14 C 0.68428(12) 0.4481(4) 0.8986(2) 0.0418(7) Uani 1 1 d .
H14 H 0.7065 0.3516 0.9291 0.050 Uiso 1 1 calc R
C15 C 0.70652(10) 0.6091(5) 0.89060(17) 0.0427(6) Uani 1 1 d .
H15 H 0.7440 0.6223 0.9157 0.051 Uiso 1 1 calc R
O21 O 0.93014(7) 1.1938(3) 0.87907(10) 0.0417(5) Uani 1 1 d .
N21 N 0.99756(8) 1.1439(3) 1.15278(11) 0.0312(4) Uani 1 1 d .
C20 C 0.92497(9) 1.1274(3) 0.93140(13) 0.0282(5) Uani 1 1 d .
C21 C 0.96597(9) 1.1685(3) 1.01610(13) 0.0269(5) Uani 1 1 d .
C22 C 0.96238(9) 1.1003(4) 1.07818(13) 0.0300(5) Uani 1 1 d .
H22 H 0.9341 1.0202 1.0676 0.036 Uiso 1 1 calc R
C23 C 1.03823(10) 1.2596(3) 1.16760(14) 0.0343(5) Uani 1 1 d .
H23 H 1.0624 1.2927 1.2192 0.041 Uiso 1 1 calc R
C24 C 1.04570(10) 1.3313(4) 1.10985(14) 0.0350(6) Uani 1 1 d .
H24 H 1.0746 1.4100 1.1221 0.042 Uiso 1 1 calc R
C25 C 1.00932(10) 1.2839(3) 1.03328(15) 0.0326(5) Uani 1 1 d .
H25 H 1.0138 1.3292 0.9932 0.039 Uiso 1 1 calc R
N31 N 0.74499(10) 0.9623(3) 0.86694(15) 0.0391(6) Uani 1 1 d .
H31 H 0.7662 0.8782 0.8981 0.047 Uiso 1 1 calc R
N32 N 0.88373(9) 1.0158(3) 0.91687(13) 0.0339(5) Uani 1 1 d .
H32 H 0.8826 0.9699 0.9559 0.041 Uiso 1 1 calc R
C31 C 0.76870(11) 1.1305(4) 0.85699(17) 0.0414(6) Uani 1 1 d .
H31A H 0.7964 1.1745 0.9081 0.050 Uiso 1 1 calc .
H31B H 0.7408 1.2248 0.8339 0.050 Uiso 1 1 calc .
C32 C 0.79368(11) 1.1062(4) 0.80611(15) 0.0396(6) Uani 1 1 d .
H32A H 0.8067 1.2254 0.8003 0.048 Uiso 1 1 calc .
H32B H 0.7656 1.0660 0.7545 0.048 Uiso 1 1 calc .
C33 C 0.84044(12) 0.9678(4) 0.83792(16) 0.0370(6) Uani 1 1 d .
H33A H 0.8268 0.8454 0.8386 0.044 Uiso 1 1 calc .
H33B H 0.8550 0.9644 0.8034 0.044 Uiso 1 1 calc .
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'
O O 0.0106 0.0060 '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'
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
N21 Cd1 N21 108.24(11) 8_465 7_667
N21 Cd1 N11 92.64(7) 8_465 .
N21 Cd1 N11 92.09(7) 7_667 .
N21 Cd1 N11 92.09(7) 8_465 2_656
N21 Cd1 N11 92.64(7) 7_667 2_656
N11 Cd1 N11 171.93(10) . 2_656
N21 Cd1 O1W 83.77(7) 8_465 2_656
N21 Cd1 O1W 167.78(7) 7_667 2_656
N11 Cd1 O1W 85.00(7) . 2_656
N11 Cd1 O1W 89.02(7) 2_656 2_656
N21 Cd1 O1W 167.78(7) 8_465 .
N21 Cd1 O1W 83.77(7) 7_667 .
N11 Cd1 O1W 89.02(7) . .
N11 Cd1 O1W 85.00(7) 2_656 .
O1W Cd1 O1W 84.32(9) 2_656 .
O104 Cl1 O102 108.1(2) . .
O104 Cl1 O101 107.7(3) . .
O102 Cl1 O101 112.2(3) . .
O104 Cl1 O103 109.58(15) . .
O102 Cl1 O103 109.6(2) . .
O101 Cl1 O103 109.58(19) . .
C12 N11 C13 117.5(2) . .
C12 N11 Cd1 118.62(16) . .
C13 N11 Cd1 123.83(17) . .
O11 C10 N31 122.8(2) . .
O11 C10 C11 120.6(2) . .
N31 C10 C11 116.6(2) . .
C12 C11 C15 117.5(2) . .
C12 C11 C10 117.0(2) . .
C15 C11 C10 125.5(2) . .
N11 C12 C11 123.6(2) . .
N11 C13 C14 122.5(2) . .
C13 C14 C15 119.2(2) . .
C14 C15 C11 119.7(2) . .
C22 N21 C23 118.0(2) . .
C22 N21 Cd1 117.68(16) . 7_667
C23 N21 Cd1 121.91(16) . 7_667
O21 C20 N32 122.2(2) . .
O21 C20 C21 120.5(2) . .
N32 C20 C21 117.3(2) . .
C22 C21 C25 117.5(2) . .
C22 C21 C20 123.7(2) . .
C25 C21 C20 118.8(2) . .
N21 C22 C21 123.3(2) . .
N21 C23 C24 122.8(2) . .
C25 C24 C23 118.4(2) . .
C24 C25 C21 119.9(2) . .
C10 N31 C31 122.6(2) . .
C20 N32 C33 123.3(2) . .
N31 C31 C32 114.0(2) . .
C31 C32 C33 114.4(2) . .
N32 C33 C32 112.0(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N21 2.3422(19) 8_465
Cd1 N21 2.3422(19) 7_667
Cd1 N11 2.349(2) .
Cd1 N11 2.349(2) 2_656
Cd1 O1W 2.3435(17) 2_656
Cd1 O1W 2.3435(17) .
Cl1 O104 1.402(3) .
Cl1 O102 1.414(3) .
Cl1 O101 1.414(3) .
Cl1 O103 1.438(2) .
N11 C12 1.340(3) .
N11 C13 1.351(3) .
O11 C10 1.222(3) .
C10 N31 1.342(3) .
C10 C11 1.505(4) .
C11 C12 1.386(3) .
C11 C15 1.389(4) .
C13 C14 1.377(4) .
C14 C15 1.375(4) .
O21 C20 1.221(3) .
N21 C22 1.337(3) .
N21 C23 1.341(3) .
N21 Cd1 2.3422(19) 7_667
C20 N32 1.336(3) .
C20 C21 1.511(3) .
C21 C22 1.381(3) .
C21 C25 1.388(3) .
C23 C24 1.372(3) .
C24 C25 1.378(4) .
N31 C31 1.456(4) .
N32 C33 1.461(3) .
C31 C32 1.519(4) .
C32 C33 1.528(4) .
