#------------------------------------------------------------------------------
#$Date: 2016-03-25 22:56:22 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180019 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/13/7031370.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_7031370
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 Co N4 O10'
_chemical_formula_sum            'C26 H26 Co N4 O10'
_chemical_formula_weight         613.44
_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                 100.664(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.7930(10)
_cell_length_b                   9.8082(11)
_cell_length_c                   15.5768(18)
_cell_measurement_temperature    296(2)
_cell_volume                     1320.2(3)
_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 0.996
_diffrn_measured_fraction_theta_max 0.925
_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  0.0184
_diffrn_reflns_av_sigmaI/netI    0.0146
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            19416
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         32.11
_diffrn_reflns_theta_min         2.91
_exptl_absorpt_coefficient_mu    0.716
_exptl_absorpt_correction_T_max  0.9190
_exptl_absorpt_correction_T_min  0.6085
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            PINK
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             634
_exptl_crystal_size_max          0.77
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.528
_refine_diff_density_min         -0.232
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         4287
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0269
_refine_ls_R_factor_gt           0.0252
_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)+(0.0401P)²+0.5538P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0710
_refine_ls_wR_factor_ref         0.0720
_reflns_number_gt                4036
_reflns_number_total             4287
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7216628
_cod_data_source_file            c4dt01080a2.cif
_cod_data_source_block           cp2c
_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               7031370
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 -0.13222(10) 0.15903(9) 0.13767(5) 0.00874(14) Uani 1 1 d .
C2 C -0.10491(10) 0.20558(9) 0.23138(5) 0.00897(15) Uani 1 1 d .
C3 C -0.19672(10) 0.30515(9) 0.26088(6) 0.01032(15) Uani 1 1 d .
H3 H -0.2766 0.3467 0.2222 0.012 Uiso 1 1 calc R
C4 C -0.16721(10) 0.34148(9) 0.34882(6) 0.01128(16) Uani 1 1 d .
H4 H -0.2249 0.4104 0.3684 0.014 Uiso 1 1 calc R
C5 C -0.05227(10) 0.27558(9) 0.40772(6) 0.01070(15) Uani 1 1 d .
H5 H -0.0351 0.2990 0.4666 0.013 Uiso 1 1 calc R
C6 C 0.03733(10) 0.17418(9) 0.37823(6) 0.00982(15) Uani 1 1 d .
C7 C 0.01373(10) 0.14236(9) 0.28964(6) 0.01034(15) Uani 1 1 d .
H7 H 0.0772 0.0789 0.2693 0.012 Uiso 1 1 calc R
C8 C 0.19046(11) -0.02662(10) 0.43087(6) 0.01272(16) Uani 1 1 d .
C9 C 0.30951(10) -0.08902(9) 0.50113(6) 0.01057(15) Uani 1 1 d .
C10 C 0.36372(11) -0.03442(10) 0.58369(6) 0.01257(16) Uani 1 1 d .
H10 H 0.3307 0.0509 0.5988 0.015 Uiso 1 1 calc R
C11 C 0.46839(11) -0.11028(10) 0.64308(6) 0.01409(17) Uani 1 1 d .
H11 H 0.5077 -0.0757 0.6983 0.017 Uiso 1 1 calc R
C12 C 0.51333(10) -0.23846(10) 0.61870(6) 0.01276(16) Uani 1 1 d .
H12 H 0.5814 -0.2893 0.6591 0.015 Uiso 1 1 calc R
C13 C 0.36450(10) -0.21675(9) 0.48179(6) 0.01062(15) Uani 1 1 d .
H13 H 0.3313 -0.2517 0.4260 0.013 Uiso 1 1 calc R
N1 N 0.15136(9) 0.10529(8) 0.43973(5) 0.01112(14) Uani 1 1 d .
H1 H 0.1976 0.1496 0.4847 0.013 Uiso 1 1 calc R
N2 N 0.46228(9) -0.29183(8) 0.53895(5) 0.01022(14) Uani 1 1 d .
O1 O -0.03408(7) 0.07670(7) 0.11757(4) 0.01090(12) Uani 1 1 d .
O2 O -0.25154(8) 0.20141(7) 0.08591(4) 0.01181(13) Uani 1 1 d .
O3 O 0.13148(10) -0.09683(8) 0.36780(5) 0.02370(18) Uani 1 1 d .
O4 O 0.23367(8) -0.03207(8) 0.05272(5) 0.01392(13) Uani 1 1 d .
H14 H 0.2710 -0.0846 0.0213 0.021 Uiso 1 1 calc R
H15 H 0.305(2) 0.0222(18) 0.0764(12) 0.029(4) Uiso 1 1 d .
O5 O 0.45805(8) 0.13604(8) 0.13676(5) 0.01707(14) Uani 1 1 d .
H16 H 0.425(2) 0.222(2) 0.1355(13) 0.048(6) Uiso 1 1 d .
H17 H 0.558(2) 0.142(2) 0.1252(12) 0.041(5) Uiso 1 1 d .
Co1 Co 0.0000 0.0000 0.0000 0.00736(5) 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'
Co Co 0.3494 0.9721 '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
O1 C1 O2 125.06(8) . .
O1 C1 C2 116.14(7) . .
O2 C1 C2 118.78(8) . .
C7 C2 C3 120.31(8) . .
C7 C2 C1 117.50(8) . .
C3 C2 C1 122.16(8) . .
C4 C3 C2 119.23(8) . .
C5 C4 C3 120.66(8) . .
C4 C5 C6 119.89(8) . .
C7 C6 C5 119.69(8) . .
C7 C6 N1 121.20(8) . .
C5 C6 N1 119.10(8) . .
C6 C7 C2 120.09(8) . .
O3 C8 N1 122.57(9) . .
O3 C8 C9 119.21(9) . .
N1 C8 C9 118.22(8) . .
C10 C9 C13 118.12(8) . .
C10 C9 C8 126.21(8) . .
C13 C9 C8 115.61(8) . .
C9 C10 C11 118.60(9) . .
C12 C11 C10 119.16(8) . .
N2 C12 C11 122.69(8) . .
N2 C13 C9 123.77(8) . .
C8 N1 C6 123.12(8) . .
C13 N2 C12 117.61(8) . .
C13 N2 Co1 116.34(6) . 2_545
C12 N2 Co1 125.52(6) . 2_545
C1 O1 Co1 132.44(6) . .
O1 Co1 O1 179.999 3 .
O1 Co1 O4 89.99(3) 3 3
O1 Co1 O4 90.01(3) . 3
O1 Co1 O4 90.01(3) 3 .
O1 Co1 O4 89.99(3) . .
O4 Co1 O4 180.0 3 .
O1 Co1 N2 87.69(3) 3 4
O1 Co1 N2 92.31(3) . 4
O4 Co1 N2 93.52(3) 3 4
O4 Co1 N2 86.48(3) . 4
O1 Co1 N2 92.31(3) 3 2
O1 Co1 N2 87.69(3) . 2
O4 Co1 N2 86.48(3) 3 2
O4 Co1 N2 93.52(3) . 2
N2 Co1 N2 180.0 4 2
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.2629(11) .
C1 O2 1.2690(10) .
C1 C2 1.5057(12) .
C2 C7 1.3950(12) .
C2 C3 1.3978(12) .
C3 C4 1.3925(12) .
C4 C5 1.3921(12) .
C5 C6 1.3981(12) .
C6 C7 1.3925(12) .
C6 N1 1.4227(11) .
C8 O3 1.2328(12) .
C8 N1 1.3523(12) .
C8 C9 1.4980(12) .
C9 C10 1.3932(12) .
C9 C13 1.3957(12) .
C10 C11 1.3934(13) .
C11 C12 1.3915(13) .
C12 N2 1.3462(12) .
C13 N2 1.3383(11) .
N2 Co1 2.1729(8) 2_545
O1 Co1 2.0525(7) .
O4 Co1 2.0906(7) .
O5 O5 0.000 1
Co1 O1 2.0525(7) 3
Co1 O4 2.0906(7) 3
Co1 N2 2.1729(8) 4
Co1 N2 2.1729(8) 2
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 H17 O2 0.93(2) 1.97(2) 2.8823(10) 164.8(18) 1_655
O5 H16 O3 0.89(2) 1.84(2) 2.7329(12) 176(2) 2
O4 H15 O5 0.854(18) 1.863(18) 2.7146(10) 175.4(18) 1
O4 H14 O2 0.82 2.01 2.7518(10) 150.9 3
N1 H1 O2 0.86 2.14 2.9645(10) 161.8 4_666
