#------------------------------------------------------------------------------
#$Date: 2017-01-09 05:06:49 +0200 (Mon, 09 Jan 2017) $
#$Revision: 190079 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/70/7227016.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_7227016
loop_
_publ_author_name
'Wang, Xiuli'
'Zhao, Jing'
'Le, Mao'
'Lin, Hongyan'
'Liu, Guocheng'
'Wang, Xiang'
_publ_section_title
;
 A series of bis(pyridyl)-bis(amide)-modulated
 metal-1,2-phenylenediacetate coordination polymers: construction and
 selective dye adsorption
;
_journal_issue                   48
_journal_name_full               CrystEngComm
_journal_page_first              9316
_journal_paper_doi               10.1039/C6CE01970F
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C18 H18 Co N2 O6'
_chemical_formula_weight         417.27
_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
_audit_update_record
;
2016-05-15 deposited with the CCDC.
2016-11-07 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 115.0530(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.4579(8)
_cell_length_b                   7.6329(3)
_cell_length_c                   15.1328(7)
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.69
_cell_volume                     1722.15(13)
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT+ (Bruker, 1999)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0105
_diffrn_reflns_av_sigmaI/netI    0.0117
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8275
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.69
_exptl_absorpt_coefficient_mu    1.036
_exptl_absorpt_correction_T_max  0.839
_exptl_absorpt_correction_T_min  0.813
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            PINK
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             860
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.537
_refine_diff_density_min         -0.553
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3023
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0297
_refine_ls_R_factor_gt           0.0269
_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)+(0.0485P)²+1.0561P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0781
_refine_ls_wR_factor_ref         0.0799
_reflns_number_gt                2801
_reflns_number_total             3023
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ce01970f2.cif
_cod_data_source_block           lm-6
_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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7227012--7227016.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7227016
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
Co1 Co 0.085659(16) 0.09132(3) 0.377020(17) 0.02302(11) Uani 1 1 d .
O1 O -0.01169(10) 0.2647(2) 0.29314(10) 0.0380(4) Uani 1 1 d .
C1 C 0.17284(14) 0.4619(3) 0.40288(15) 0.0322(4) Uani 1 1 d .
H1A H 0.1189 0.4993 0.4025 0.039 Uiso 1 1 calc R
N1 N 0.18250(11) 0.2917(2) 0.38865(12) 0.0272(3) Uani 1 1 d .
O1W O 0.00214(12) -0.1170(2) 0.37044(12) 0.0483(4) Uani 1 1 d .
H1WA H -0.0124 -0.2091 0.3919 0.058 Uiso 1 1 d R
H1WB H -0.0364 -0.1018 0.3120 0.058 Uiso 1 1 d R
O2 O -0.10474(10) 0.4897(2) 0.23870(10) 0.0344(3) Uani 1 1 d .
C2 C 0.23896(17) 0.5843(3) 0.41806(19) 0.0420(5) Uani 1 1 d .
H2A H 0.2299 0.7016 0.4280 0.050 Uiso 1 1 calc R
N2 N 0.46130(13) 0.1591(3) 0.45505(14) 0.0391(4) Uani 1 1 d .
O3 O -0.19452(10) 0.03285(19) 0.50648(10) 0.0341(3) Uani 1 1 d .
C3 C 0.31884(15) 0.5294(3) 0.41824(17) 0.0397(5) Uani 1 1 d .
H3A H 0.3640 0.6099 0.4268 0.048 Uiso 1 1 calc R
O4 O -0.09930(9) -0.12111(18) 0.47217(10) 0.0288(3) Uani 1 1 d .
C4 C 0.33118(13) 0.3531(3) 0.40554(14) 0.0288(4) Uani 1 1 d .
O5 O 0.43839(12) 0.3665(2) 0.34076(15) 0.0558(5) Uani 1 1 d .
C5 C 0.26086(13) 0.2393(3) 0.39002(15) 0.0292(4) Uani 1 1 d .
H5A H 0.2683 0.1213 0.3801 0.035 Uiso 1 1 calc R
C6 C 0.41564(14) 0.2945(3) 0.39907(16) 0.0343(5) Uani 1 1 d .
C7 C 0.45910(16) 0.1073(3) 0.54733(17) 0.0408(5) Uani 1 1 d .
H7A H 0.4049 0.1521 0.5496 0.049 Uiso 1 1 calc R
H7B H 0.5101 0.1580 0.6013 0.049 Uiso 1 1 calc R
C8 C 0.46165(17) -0.0869(3) 0.5576(2) 0.0439(6) Uani 1 1 d .
H8A H 0.4660 -0.1181 0.6216 0.053 Uiso 1 1 calc R
H8B H 0.4066 -0.1367 0.5091 0.053 Uiso 1 1 calc R
C9 C -0.06909(12) 0.3692(3) 0.29832(13) 0.0240(4) Uani 1 1 d .
C10 C -0.09494(13) 0.3534(3) 0.38324(14) 0.0302(4) Uani 1 1 d .
H10A H -0.0749 0.2407 0.4145 0.036 Uiso 1 1 calc R
H10B H -0.0640 0.4436 0.4308 0.036 Uiso 1 1 calc R
C11 C -0.19495(13) 0.3704(3) 0.35309(13) 0.0248(4) Uani 1 1 d .
C12 C -0.23172(15) 0.5355(3) 0.34800(16) 0.0354(5) Uani 1 1 d .
H12A H -0.1950 0.6337 0.3614 0.042 Uiso 1 1 calc R
C13 C -0.32236(17) 0.5565(3) 0.32323(18) 0.0443(6) Uani 1 1 d .
H13A H -0.3460 0.6679 0.3212 0.053 Uiso 1 1 calc R
C14 C -0.37739(16) 0.4117(3) 0.30156(18) 0.0448(6) Uani 1 1 d .
H14A H -0.4383 0.4249 0.2852 0.054 Uiso 1 1 calc R
C15 C -0.34183(14) 0.2471(3) 0.30422(15) 0.0368(5) Uani 1 1 d .
H15A H -0.3796 0.1501 0.2879 0.044 Uiso 1 1 calc R
C16 C -0.25036(13) 0.2233(3) 0.33090(13) 0.0261(4) Uani 1 1 d .
C17 C -0.21325(15) 0.0404(3) 0.34029(14) 0.0326(4) Uani 1 1 d .
H17A H -0.1710 0.0362 0.3110 0.039 Uiso 1 1 calc R
H17B H -0.2618 -0.0399 0.3047 0.039 Uiso 1 1 calc R
C18 C -0.16648(13) -0.0186(2) 0.44570(14) 0.0265(4) 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'
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 Co1 O2 94.44(6) . 2_545
O1 Co1 O1W 97.86(7) . .
O2 Co1 O1W 90.40(6) 2_545 .
O1 Co1 O3 164.08(6) . 3_556
O2 Co1 O3 99.12(6) 2_545 3_556
O1W Co1 O3 90.39(7) . 3_556
O1 Co1 N1 87.11(6) . .
O2 Co1 N1 87.88(6) 2_545 .
O1W Co1 N1 174.86(7) . .
O3 Co1 N1 85.11(6) 3_556 .
O1 Co1 O4 106.50(5) . 3_556
O2 Co1 O4 158.93(6) 2_545 3_556
O1W Co1 O4 84.48(6) . 3_556
O3 Co1 O4 60.59(5) 3_556 3_556
N1 Co1 O4 95.41(6) . 3_556
O1 Co1 C18 136.75(6) . 3_556
O2 Co1 C18 128.75(6) 2_545 3_556
O1W Co1 C18 85.53(7) . 3_556
O3 Co1 C18 30.09(6) 3_556 3_556
N1 Co1 C18 91.76(6) . 3_556
O4 Co1 C18 30.57(6) 3_556 3_556
C9 O1 Co1 141.02(13) . .
N1 C1 C2 123.12(19) . .
C1 N1 C5 117.76(17) . .
C1 N1 Co1 124.51(14) . .
C5 N1 Co1 117.47(13) . .
C9 O2 Co1 134.36(12) . 2
C1 C2 C3 118.6(2) . .
C6 N2 C7 125.05(19) . .
C6 N2 C8 119.30(18) . 3_656
C7 N2 C8 113.20(18) . 3_656
C18 O3 Co1 91.48(12) . 3_556
C2 C3 C4 119.4(2) . .
C18 O4 Co1 87.51(11) . 3_556
C5 C4 C3 118.10(19) . .
C5 C4 C6 122.17(19) . .
C3 C4 C6 119.44(19) . .
N1 C5 C4 123.01(18) . .
O5 C6 N2 122.6(2) . .
O5 C6 C4 119.14(19) . .
N2 C6 C4 118.21(18) . .
N2 C7 C8 110.9(2) . .
N2 C8 C7 110.4(2) 3_656 .
O2 C9 O1 123.74(17) . .
O2 C9 C10 117.12(17) . .
O1 C9 C10 119.11(17) . .
C11 C10 C9 113.31(15) . .
C12 C11 C16 119.55(18) . .
C12 C11 C10 119.15(18) . .
C16 C11 C10 121.30(18) . .
C13 C12 C11 121.0(2) . .
C14 C13 C12 119.7(2) . .
C13 C14 C15 119.7(2) . .
C14 C15 C16 121.3(2) . .
C11 C16 C15 118.68(19) . .
C11 C16 C17 121.71(17) . .
C15 C16 C17 119.52(19) . .
C16 C17 C18 112.32(16) . .
O3 C18 O4 120.14(17) . .
O3 C18 C17 119.85(18) . .
O4 C18 C17 120.01(17) . .
O3 C18 Co1 58.43(10) . 3_556
O4 C18 Co1 61.92(10) . 3_556
C17 C18 Co1 175.45(14) . 3_556
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 2.0513(14) .
Co1 O2 2.0575(13) 2_545
Co1 O1W 2.0763(16) .
Co1 O3 2.1309(14) 3_556
Co1 N1 2.1616(16) .
Co1 O4 2.2082(13) 3_556
Co1 C18 2.5003(19) 3_556
O1 C9 1.264(2) .
C1 N1 1.337(3) .
C1 C2 1.378(3) .
N1 C5 1.342(2) .
O2 C9 1.247(2) .
O2 Co1 2.0575(13) 2
C2 C3 1.379(3) .
N2 C6 1.346(3) .
N2 C7 1.467(3) .
N2 C8 1.468(3) 3_656
O3 C18 1.254(2) .
O3 Co1 2.1310(14) 3_556
C3 C4 1.387(3) .
O4 C18 1.273(2) .
O4 Co1 2.2081(13) 3_556
C4 C5 1.385(3) .
C4 C6 1.502(3) .
O5 C6 1.225(3) .
C7 C8 1.489(3) .
C8 N2 1.468(3) 3_656
C9 C10 1.520(3) .
C10 C11 1.516(3) .
C11 C12 1.386(3) .
C11 C16 1.395(3) .
C12 C13 1.385(3) .
C13 C14 1.377(4) .
C14 C15 1.380(3) .
C15 C16 1.395(3) .
C16 C17 1.506(3) .
C17 C18 1.517(3) .
C18 Co1 2.5004(19) 3_556
