#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:37:17 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180088 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/34/7053475.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_7053475
loop_
_publ_author_name
'Rajput, Lalit'
'Biradha, Kumar'
_publ_section_title
;
 Assembling coordination networks of bis-amido pyridines via hydrogen
 bonds: isostructurality and large hydrophobic cavities for guest
 inclusion
;
_journal_issue                   11
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2415
_journal_paper_doi               10.1039/c0nj00070a
_journal_volume                  34
_journal_year                    2010
_chemical_formula_sum            'C28 H44 Cu N8 O6 S2'
_chemical_formula_weight         716.37
_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                 109.618(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.243(3)
_cell_length_b                   14.680(3)
_cell_length_c                   9.1658(18)
_cell_measurement_reflns_used    3246
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      1.63
_cell_volume                     1678.5(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker-APEX-2 CCD area detector'
_diffrn_measurement_method       hemisphere
_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  0.1030
_diffrn_reflns_av_sigmaI/netI    0.0868
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            20553
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    0.828
_exptl_absorpt_correction_T_max  0.921
_exptl_absorpt_correction_T_min  0.869
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             754
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
The final structure was refined using squeeze option without NME2 group of DMF and H2O molecules.
;
_refine_diff_density_max         0.401
_refine_diff_density_min         -0.431
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.918
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     170
_refine_ls_number_reflns         3246
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.918
_refine_ls_R_factor_all          0.1211
_refine_ls_R_factor_gt           0.0612
_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)+(0.0900P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1439
_refine_ls_wR_factor_ref         0.1656
_reflns_number_gt                1782
_reflns_number_total             3246
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0nj00070a.txt
_cod_data_source_block           7
_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 

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      P2(1)/c
_cod_database_code               7053475
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
Cu1 Cu 1.5000 0.0000 0.0000 0.0454(3) Uani 1 2 d S
O16 O 1.1175(2) -0.1783(2) -0.2695(3) 0.0530(8) Uani 1 1 d .
N11 N 1.4170(3) -0.1109(2) 0.0359(4) 0.0432(9) Uani 1 1 d .
C11 C 1.2571(3) -0.2013(3) -0.0313(4) 0.0367(9) Uani 1 1 d .
C12 C 1.3145(3) -0.1259(3) -0.0488(5) 0.0420(10) Uani 1 1 d .
H12 H 1.2798 -0.0831 -0.1238 0.050 Uiso 1 1 calc R
C13 C 1.4656(4) -0.1738(3) 0.1416(5) 0.0569(13) Uani 1 1 d .
H13 H 1.5377 -0.1656 0.1989 0.068 Uiso 1 1 calc R
C14 C 1.4151(4) -0.2496(3) 0.1703(6) 0.0675(15) Uani 1 1 d .
H14 H 1.4515 -0.2904 0.2476 0.081 Uiso 1 1 calc R
C15 C 1.3088(4) -0.2642(3) 0.0818(5) 0.0557(12) Uani 1 1 d .
H15 H 1.2727 -0.3154 0.0981 0.067 Uiso 1 1 calc R
C16 C 1.1451(3) -0.2136(3) -0.1396(5) 0.0428(10) Uani 1 1 d .
N21 N 1.0810(3) -0.2651(2) -0.0901(4) 0.0456(9) Uani 1 1 d .
H21 H 1.1073 -0.2891 0.0004 0.055 Uiso 1 1 calc R
C21 C 0.9676(3) -0.2841(3) -0.1793(5) 0.0560(12) Uani 1 1 d .
H21A H 0.9434 -0.2414 -0.2647 0.067 Uiso 1 1 calc .
H21B H 0.9248 -0.2743 -0.1131 0.067 Uiso 1 1 calc .
C22 C 0.9491(4) -0.3795(3) -0.2425(5) 0.0546(12) Uani 1 1 d .
H22A H 0.8725 -0.3901 -0.2867 0.066 Uiso 1 1 calc .
H22B H 0.9777 -0.4221 -0.1576 0.066 Uiso 1 1 calc .
C23 C 0.9994(4) -0.3988(3) -0.3641(6) 0.0588(13) Uani 1 1 d .
H23A H 0.9767 -0.3521 -0.4432 0.071 Uiso 1 1 calc .
H23B H 1.0766 -0.3942 -0.3167 0.071 Uiso 1 1 calc .
C24 C 0.9728(4) -0.4909(3) -0.4413(5) 0.0592(12) Uani 1 1 d .
H24A H 0.9937 -0.5379 -0.3623 0.071 Uiso 1 1 calc .
H24B H 0.8958 -0.4951 -0.4921 0.071 Uiso 1 1 calc .
C200 C 1.3436(4) 0.1393(4) 0.0492(6) 0.0608(13) Uani 1 1 d .
S200 S 1.28151(14) 0.22297(16) 0.0971(3) 0.1442(11) Uani 1 1 d .
N200 N 1.3876(3) 0.0804(3) 0.0176(5) 0.0615(11) Uani 1 1 d .
O11A O 1.4044(4) -0.0146(3) -0.2812(6) 0.0994(15) Uani 1 1 d .
C11A C 1.3523(9) 0.0075(6) -0.3824(11) 0.171(5) Uani 1 1 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'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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
N200 Cu1 N200 180 . 3_855
N200 Cu1 N11 89.87(15) . 3_855
N200 Cu1 N11 90.13(15) 3_855 3_855
N200 Cu1 N11 90.13(15) . .
N200 Cu1 N11 89.87(15) 3_855 .
N11 Cu1 N11 180 3_855 .
C13 N11 C12 117.1(4) . .
C13 N11 Cu1 120.8(3) . .
C12 N11 Cu1 122.1(3) . .
C15 C11 C12 117.9(4) . .
C15 C11 C16 123.3(4) . .
C12 C11 C16 118.8(4) . .
N11 C12 C11 123.7(4) . .
N11 C13 C14 123.7(4) . .
C13 C14 C15 118.7(4) . .
C11 C15 C14 119.0(4) . .
O16 C16 N21 123.6(4) . .
O16 C16 C11 119.7(4) . .
N21 C16 C11 116.7(4) . .
C16 N21 C21 124.6(4) . .
N21 C21 C22 113.2(4) . .
C21 C22 C23 113.9(4) . .
C24 C23 C22 115.0(4) . .
C24 C24 C23 113.6(5) 3_744 .
N200 C200 S200 179.1(6) . .
C200 N200 Cu1 163.0(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N200 1.949(4) .
Cu1 N200 1.949(4) 3_855
Cu1 N11 2.051(3) 3_855
Cu1 N11 2.051(3) .
O16 C16 1.236(5) .
N11 C13 1.337(5) .
N11 C12 1.337(5) .
C11 C15 1.385(6) .
C11 C12 1.383(5) .
C11 C16 1.493(6) .
C13 C14 1.367(6) .
C14 C15 1.385(6) .
C16 N21 1.326(5) .
N21 C21 1.475(5) .
C21 C22 1.504(7) .
C22 C23 1.505(6) .
C23 C24 1.512(6) .
C24 C24 1.506(10) 3_744
C200 N200 1.133(6) .
C200 S200 1.619(6) .
O11A C11A 1.006(8) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.500 0.000 227 51 ' '
2 0.500 1.000 0.500 227 51 ' '
