#------------------------------------------------------------------------------
#$Date: 2016-03-25 22:56:22 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180019 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/13/7031369.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_7031369
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 H26 Cu N4 O10'
_chemical_formula_sum            'C26 H26 Cu N4 O10'
_chemical_formula_weight         618.05
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 99.176(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.0273(8)
_cell_length_b                   9.6688(8)
_cell_length_c                   15.3406(12)
_cell_measurement_temperature    296(2)
_cell_volume                     1321.84(19)
_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 0.971
_diffrn_measured_fraction_theta_max 0.916
_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  0.0603
_diffrn_reflns_av_sigmaI/netI    0.0578
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            16730
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         2.50
_exptl_absorpt_coefficient_mu    0.892
_exptl_absorpt_correction_T_max  0.9402
_exptl_absorpt_correction_T_min  0.8011
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            GREEN
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             638
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.998
_refine_diff_density_min         -2.284
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         3543
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.1039
_refine_ls_R_factor_gt           0.0586
_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)+(0.0731P)²+3.6079P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1359
_refine_ls_wR_factor_ref         0.1714
_reflns_number_gt                2501
_reflns_number_total             3543
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7216627
_cod_data_source_file            c4dt01080a2.cif
_cod_data_source_block           cp2b
_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/n'
_cod_database_code               7031369
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
C1 C 0.8647(4) 0.7230(4) 0.9790(2) 0.0180(7) Uani 1 1 d .
H1 H 0.8318 0.7598 0.9233 0.022 Uiso 1 1 calc R
C2 C 0.8124(4) 0.5934(4) 0.9984(2) 0.0175(7) Uani 1 1 d .
C3 C 0.8659(5) 0.5364(4) 1.0806(3) 0.0197(8) Uani 1 1 d .
H3 H 0.8342 0.4493 1.0958 0.024 Uiso 1 1 calc R
C4 C 0.9672(5) 0.6114(4) 1.1396(3) 0.0212(8) Uani 1 1 d .
H4 H 1.0059 0.5748 1.1946 0.025 Uiso 1 1 calc R
C5 C 1.0104(4) 0.7424(4) 1.1154(3) 0.0202(8) Uani 1 1 d .
H5 H 1.0766 0.7934 1.1557 0.024 Uiso 1 1 calc R
C6 C 0.6965(4) 0.5314(3) 0.9286(3) 0.0188(8) Uani 1 1 d .
C7 C 0.5384(4) 0.3321(4) 0.8796(2) 0.0176(7) Uani 1 1 d .
C8 C 0.4530(4) 0.2301(4) 0.9123(3) 0.0179(7) Uani 1 1 d .
H8 H 0.4716 0.2068 0.9719 0.021 Uiso 1 1 calc R
C9 C 0.3401(4) 0.1632(4) 0.8557(3) 0.0202(8) Uani 1 1 d .
H9 H 0.2844 0.0940 0.8774 0.024 Uiso 1 1 calc R
C10 C 0.3096(4) 0.1988(4) 0.7668(3) 0.0178(7) Uani 1 1 d .
H10 H 0.2318 0.1557 0.7296 0.021 Uiso 1 1 calc R
C11 C 0.3964(4) 0.2995(3) 0.7337(2) 0.0157(7) Uani 1 1 d .
C12 C 0.5126(4) 0.3630(4) 0.7900(2) 0.0173(7) Uani 1 1 d .
H12 H 0.5736 0.4269 0.7675 0.021 Uiso 1 1 calc R
C13 C 0.3682(4) 0.3443(3) 0.6385(2) 0.0161(7) Uani 1 1 d .
N1 N 0.9597(4) 0.7977(3) 1.0360(2) 0.0185(7) Uani 1 1 d .
N2 N 0.6522(4) 0.4002(3) 0.9387(2) 0.0192(7) Uani 1 1 d .
H2 H 0.688(5) 0.366(5) 0.982(3) 0.022(12) Uiso 1 1 d .
O1 O 0.6446(4) 0.6023(3) 0.8645(2) 0.0340(8) Uani 1 1 d .
O2 O 0.4598(3) 0.4315(3) 0.61672(16) 0.0182(5) Uani 1 1 d .
O3 O 0.2557(3) 0.2964(3) 0.58782(17) 0.0195(6) Uani 1 1 d .
O4 O 1.2456(3) 0.9649(3) 1.0612(2) 0.0257(6) Uani 1 1 d .
O5 O 0.0308(4) 0.6363(3) 0.3590(2) 0.0329(7) Uani 1 1 d .
Cu1 Cu 1.0000 1.0000 1.0000 0.01294(18) 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
N1 C1 C2 123.6(3) . .
C1 C2 C3 118.1(3) . .
C1 C2 C6 115.5(3) . .
C3 C2 C6 126.3(3) . .
C4 C3 C2 118.9(3) . .
C3 C4 C5 119.1(4) . .
N1 C5 C4 122.3(3) . .
O1 C6 N2 122.4(3) . .
O1 C6 C2 118.9(3) . .
N2 C6 C2 118.8(3) . .
C12 C7 C8 119.6(3) . .
C12 C7 N2 121.5(3) . .
C8 C7 N2 118.9(3) . .
C9 C8 C7 119.8(3) . .
C8 C9 C10 120.6(3) . .
C9 C10 C11 119.6(3) . .
C12 C11 C10 119.6(3) . .
C12 C11 C13 118.0(3) . .
C10 C11 C13 122.4(3) . .
C11 C12 C7 120.7(3) . .
O3 C13 O2 125.2(3) . .
O3 C13 C11 119.1(3) . .
O2 C13 C11 115.6(3) . .
C1 N1 C5 118.0(3) . .
C1 N1 Cu1 117.1(2) . .
C5 N1 Cu1 124.5(2) . .
C6 N2 C7 124.1(3) . .
C13 O2 Cu1 132.8(2) . 2_646
O2 Cu1 O2 179.999 2_656 4_676
O2 Cu1 N1 89.48(11) 2_656 .
O2 Cu1 N1 90.52(11) 4_676 .
O2 Cu1 N1 90.52(11) 2_656 3_777
O2 Cu1 N1 89.48(11) 4_676 3_777
N1 Cu1 N1 179.999 . 3_777
O2 Cu1 O4 90.92(11) 2_656 .
O2 Cu1 O4 89.08(11) 4_676 .
N1 Cu1 O4 87.15(11) . .
N1 Cu1 O4 92.85(11) 3_777 .
O2 Cu1 O4 89.08(11) 2_656 3_777
O2 Cu1 O4 90.92(11) 4_676 3_777
N1 Cu1 O4 92.85(11) . 3_777
N1 Cu1 O4 87.15(11) 3_777 3_777
O4 Cu1 O4 180.000 . 3_777
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.335(5) .
C1 C2 1.388(5) .
C2 C3 1.391(5) .
C2 C6 1.498(5) .
C3 C4 1.384(5) .
C4 C5 1.394(5) .
C5 N1 1.342(5) .
C6 O1 1.229(4) .
C6 N2 1.346(5) .
C7 C12 1.388(5) .
C7 C8 1.394(5) .
C7 N2 1.419(5) .
C8 C9 1.389(5) .
C9 C10 1.391(5) .
C10 C11 1.395(5) .
C11 C12 1.391(5) .
C11 C13 1.505(5) .
C13 O3 1.264(4) .
C13 O2 1.263(4) .
N1 Cu1 2.080(3) .
O2 Cu1 1.996(2) 2_646
O4 Cu1 2.291(3) .
Cu1 O2 1.996(2) 2_656
Cu1 O2 1.996(2) 4_676
Cu1 N1 2.080(3) 3_777
Cu1 O4 2.291(3) 3_777
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
N2 H2 O3 0.76(5) 2.27(5) 3.006(4) 161(5) 4_666
