#------------------------------------------------------------------------------
#$Date: 2016-03-25 22:56:22 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180019 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/13/7031368.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_7031368
loop_
_publ_author_name
'Paul, Mithun'
'Dastidar, Parthasarathi'
_publ_section_title
;
 Coordination polymers derived from pyridyl carboxylate ligands having an
 amide backbone: an attempt towards the selective separation of Cu II
 cation following in situ crystallization under competitive conditions
;
_journal_issue                   33
_journal_name_full               CrystEngComm
_journal_page_first              7815
_journal_paper_doi               10.1039/c4ce00733f
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C26 H30 Cu N4 O12'
_chemical_formula_sum            'C26 H30 Cu N4 O12'
_chemical_formula_weight         654.08
_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                 96.394(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.8359(6)
_cell_length_b                   19.4935(13)
_cell_length_c                   8.0415(5)
_cell_measurement_temperature    296(2)
_cell_volume                     1376.47(16)
_computing_cell_refinement       'Bruker Apex II'
_computing_data_collection       'Bruker Apex II'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Mercury 3.1'
_computing_publication_material  SHELXTL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 3
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.917
_diffrn_measurement_device_type  'Bruker Apex II'
_diffrn_measurement_method       'phi-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  0.0337
_diffrn_reflns_av_sigmaI/netI    0.0355
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            24406
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         32.25
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    0.867
_exptl_absorpt_correction_T_max  0.9579
_exptl_absorpt_correction_T_min  0.8738
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            BLUE
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             678
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.302
_refine_diff_density_min         -0.736
_refine_diff_density_rms         0.229
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         4462
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.126
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0410
_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)+(0.0718P)²+0.6916P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1103
_refine_ls_wR_factor_ref         0.1325
_reflns_number_gt                3541
_reflns_number_total             4462
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7216626
_cod_data_source_file            c4dt01080a2.cif
_cod_data_source_block           cp2a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'MONOCLINIC' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 7031362--7031374.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7031368
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
C1 C 0.1165(2) 0.36442(9) 0.5942(2) 0.0114(3) Uani 1 1 d .
C2 C 0.2500(2) 0.32001(9) 0.6567(2) 0.0109(3) Uani 1 1 d .
C3 C 0.2396(2) 0.24883(10) 0.6395(3) 0.0149(4) Uani 1 1 d .
H3 H 0.1502 0.2289 0.5896 0.018 Uiso 1 1 calc R
C4 C 0.3633(2) 0.20785(10) 0.6971(3) 0.0174(4) Uani 1 1 d .
H4 H 0.3573 0.1605 0.6835 0.021 Uiso 1 1 calc R
C5 C 0.4961(2) 0.23736(10) 0.7749(3) 0.0155(4) Uani 1 1 d .
H5 H 0.5780 0.2098 0.8152 0.019 Uiso 1 1 calc R
C6 C 0.5058(2) 0.30831(9) 0.7923(2) 0.0115(3) Uani 1 1 d .
C7 C 0.3837(2) 0.34998(9) 0.7321(2) 0.0109(3) Uani 1 1 d .
H7 H 0.3914 0.3974 0.7420 0.013 Uiso 1 1 calc R
C8 C 0.6588(2) 0.38973(9) 0.9756(2) 0.0111(3) Uani 1 1 d .
C9 C 0.8188(2) 0.40810(9) 1.0420(2) 0.0105(3) Uani 1 1 d .
C10 C 0.9456(2) 0.39546(9) 0.9583(2) 0.0125(3) Uani 1 1 d .
H10 H 0.9346 0.3752 0.8530 0.015 Uiso 1 1 calc R
C13 C 0.8410(2) 0.44075(9) 1.1965(2) 0.0117(3) Uani 1 1 d .
H13 H 0.7561 0.4523 1.2495 0.014 Uiso 1 1 calc R
C12 C 1.1024(2) 0.44239(9) 1.1929(2) 0.0131(4) Uani 1 1 d .
H12 H 1.1988 0.4525 1.2459 0.016 Uiso 1 1 calc R
C11 C 1.0895(2) 0.41359(9) 1.0348(2) 0.0132(4) Uani 1 1 d .
H11 H 1.1755 0.4064 0.9802 0.016 Uiso 1 1 calc R
N1 N 0.64575(18) 0.33606(8) 0.8679(2) 0.0126(3) Uani 1 1 d .
H1 H 0.7285 0.3173 0.8432 0.015 Uiso 1 1 calc R
N2 N 0.97973(18) 0.45630(8) 1.27244(19) 0.0115(3) Uani 1 1 d .
O1 O 0.14204(16) 0.42860(7) 0.58939(17) 0.0140(3) Uani 1 1 d .
O2 O -0.01130(15) 0.33673(7) 0.55444(18) 0.0146(3) Uani 1 1 d .
O3 O 0.54953(17) 0.42149(7) 1.01961(18) 0.0168(3) Uani 1 1 d .
O4 O 0.86829(18) 0.25785(8) 0.2781(2) 0.0184(3) Uani 1 1 d .
H17 H 0.918(4) 0.2394(17) 0.213(4) 0.036(9) Uiso 1 1 d .
H16 H 0.915(4) 0.2817(17) 0.347(4) 0.037(9) Uiso 1 1 d .
O6 O 0.4629(2) 0.48783(9) 0.3021(2) 0.0285(4) Uani 1 1 d .
O5 O 0.2475(2) 0.56390(9) 0.4552(2) 0.0269(4) Uani 1 1 d .
H14 H 0.298(4) 0.5544(18) 0.376(4) 0.045(10) Uiso 1 1 d .
H15 H 0.203(4) 0.602(2) 0.427(4) 0.054(11) Uiso 1 1 d .
Cu1 Cu 0.0000 0.5000 0.5000 0.01187(11) Uani 1 2 d S
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'
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
O2 C1 O1 124.77(17) . .
O2 C1 C2 119.06(16) . .
O1 C1 C2 116.15(16) . .
C7 C2 C3 120.19(17) . .
C7 C2 C1 119.95(16) . .
C3 C2 C1 119.86(17) . .
C4 C3 C2 119.79(18) . .
C5 C4 C3 120.29(18) . .
C4 C5 C6 119.72(18) . .
C5 C6 C7 120.49(17) . .
C5 C6 N1 117.51(17) . .
C7 C6 N1 121.96(16) . .
C6 C7 C2 119.50(17) . .
O3 C8 N1 123.95(18) . .
O3 C8 C9 121.11(16) . .
N1 C8 C9 114.94(16) . .
C10 C9 C13 118.18(17) . .
C10 C9 C8 124.37(16) . .
C13 C9 C8 117.45(16) . .
C9 C10 C11 119.04(17) . .
N2 C13 C9 122.72(18) . .
N2 C12 C11 122.04(17) . .
C12 C11 C10 119.08(18) . .
C8 N1 C6 125.06(16) . .
C13 N2 C12 118.78(16) . .
C13 N2 Cu1 119.64(13) . 1_656
C12 N2 Cu1 121.58(12) . 1_656
C1 O1 Cu1 127.00(13) . .
O1 Cu1 O1 180.00 3_566 .
O1 Cu1 N2 88.77(6) 3_566 1_454
O1 Cu1 N2 91.23(6) . 1_454
O1 Cu1 N2 91.23(6) 3_566 3_667
O1 Cu1 N2 88.77(6) . 3_667
N2 Cu1 N2 180.0 1_454 3_667
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.260(2) .
C1 O1 1.273(2) .
C1 C2 1.504(3) .
C2 C7 1.395(3) .
C2 C3 1.396(2) .
C3 C4 1.391(3) .
C4 C5 1.391(3) .
C5 C6 1.392(3) .
C6 C7 1.393(3) .
C6 N1 1.422(2) .
C8 O3 1.231(2) .
C8 N1 1.355(2) .
C8 C9 1.498(3) .
C9 C10 1.391(3) .
C9 C13 1.391(2) .
C10 C11 1.394(3) .
C13 N2 1.342(2) .
C12 N2 1.346(2) .
C12 C11 1.383(3) .
N2 Cu1 2.0083(15) 1_656
O1 Cu1 1.9565(13) .
Cu1 O1 1.9565(13) 3_566
Cu1 N2 2.0083(15) 1_454
Cu1 N2 2.0083(15) 3_667
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O5 H15 O2 0.85(4) 2.10(4) 2.842(2) 146(3) 3_566
O5 H14 O6 0.84(4) 2.08(4) 2.803(3) 143(3) 1
O4 H16 O2 0.80(3) 2.03(4) 2.812(2) 165(3) 1_655
O4 H17 O2 0.80(4) 2.10(4) 2.862(2) 159(3) 4_665
N1 H1 O4 0.86 2.02 2.838(2) 157.9 4_566
