#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:23:39 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180503 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/72/7217257.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_7217257
loop_
_publ_author_name
'Maity, Dilip Kumar'
'Bhattacharya, Biswajit'
'Mondal, Rajarshi'
'Ghoshal, Debajyoti'
_publ_section_title
;
 Five diverse bivalent metal coordination polymers based on benzene
 dicarboxylate and bent dipyridyl ligands: syntheses, structures, and
 photoluminescent properties
;
_journal_issue                   37
_journal_name_full               CrystEngComm
_journal_page_first              8896
_journal_paper_doi               10.1039/C4CE00966E
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C20 H22 Co N4 O10'
_chemical_formula_weight         537.35
_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                 112.0070(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.2985(4)
_cell_length_b                   12.5882(3)
_cell_length_c                   14.4371(4)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.7
_cell_volume                     2409.23(11)
_computing_cell_refinement       'SMART APEX II'
_computing_data_collection       'SMART APEX II (Bruker,2010)'
_computing_data_reduction        'SAINT (Bruker,2000)'
_computing_molecular_graphics    'Ortep-3v2 for windows (Farrugia, 1997)'
_computing_publication_material  'PLATON (Spek, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0220
_diffrn_reflns_av_sigmaI/netI    0.0183
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            39620
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    0.773
_exptl_absorpt_correction_T_max  0.9427
_exptl_absorpt_correction_T_min  0.8476
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
'XPREP' - A PROGRAM DATA PREPARATION & RECIPROCAL 
SPACE EXPLORATION,
Bruker Analytical X-ray Systems, 1997
;
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1108
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.794
_refine_diff_density_min         -0.523
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     348
_refine_ls_number_reflns         5542
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0424
_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)+(0.0691P)²+1.7791P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1240
_refine_ls_wR_factor_ref         0.1347
_reflns_number_gt                4208
_reflns_number_total             5542
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c4ce00966e2.cif
_cod_data_source_block           DG1
_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 7217257--7217261.cif.
;
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7217257
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 1.1647(2) 0.3880(2) 0.67512(19) 0.0413(6) Uani 1 1 d .
H1 H 1.1181 0.3989 0.7051 0.050 Uiso 1 1 calc R
C2 C 1.2555(2) 0.3427(2) 0.73047(19) 0.0455(6) Uani 1 1 d .
H2 H 1.2700 0.3237 0.7967 0.055 Uiso 1 1 calc R
C3 C 1.3254(2) 0.3256(2) 0.68722(19) 0.0437(6) Uani 1 1 d .
H3 H 1.3870 0.2936 0.7233 0.052 Uiso 1 1 calc R
C4 C 1.30234(19) 0.3567(2) 0.58916(18) 0.0364(5) Uani 1 1 d .
C5 C 1.20766(18) 0.40149(19) 0.53774(17) 0.0342(5) Uani 1 1 d .
H5 H 1.1913 0.4212 0.4714 0.041 Uiso 1 1 calc R
C6 C 1.3762(2) 0.3467(2) 0.5420(2) 0.0428(6) Uani 1 1 d .
C7 C 1.4278(2) 0.4235(3) 0.3464(2) 0.0478(7) Uani 1 1 d .
C8 C 1.50347(19) 0.4207(2) 0.30146(19) 0.0400(6) Uani 1 1 d .
C9 C 1.6009(2) 0.3839(2) 0.3523(2) 0.0451(6) Uani 1 1 d .
H9 H 1.6207 0.3601 0.4179 0.054 Uiso 1 1 calc R
C10 C 1.6677(2) 0.3829(2) 0.3044(2) 0.0446(6) Uani 1 1 d .
H10 H 1.7337 0.3602 0.3377 0.054 Uiso 1 1 calc R
C11 C 1.6356(2) 0.4162(2) 0.2063(2) 0.0418(6) Uani 1 1 d .
H11 H 1.6809 0.4131 0.1740 0.050 Uiso 1 1 calc R
C12 C 1.47895(19) 0.4558(2) 0.20393(18) 0.0396(6) Uani 1 1 d .
H12 H 1.4146 0.4831 0.1704 0.048 Uiso 1 1 calc R
C13 C 0.87704(17) 0.33353(18) 0.55991(17) 0.0316(5) Uani 1 1 d .
C14 C 0.81709(18) 0.31022(19) 0.62435(18) 0.0343(5) Uani 1 1 d .
C15 C 0.7543(2) 0.2232(2) 0.6068(2) 0.0495(7) Uani 1 1 d .
H15 H 0.7487 0.1773 0.5546 0.059 Uiso 1 1 calc R
C16 C 0.6991(2) 0.2033(2) 0.6665(2) 0.0530(7) Uani 1 1 d .
H16 H 0.6574 0.1440 0.6540 0.064 Uiso 1 1 calc R
C17 C 0.7055(2) 0.2703(2) 0.7439(2) 0.0394(6) Uani 1 1 d .
C18 C 0.7683(2) 0.3575(2) 0.7610(2) 0.0528(8) Uani 1 1 d .
H18 H 0.7739 0.4034 0.8133 0.063 Uiso 1 1 calc R
C19 C 0.8229(2) 0.3777(2) 0.7018(2) 0.0509(7) Uani 1 1 d .
H19 H 0.8642 0.4373 0.7143 0.061 Uiso 1 1 calc R
C20 C 0.6432(2) 0.2507(2) 0.8073(2) 0.0431(6) Uani 1 1 d .
N1 N 1.13970(15) 0.41746(16) 0.57889(14) 0.0347(4) Uani 1 1 d .
N2 N 1.36017(18) 0.3880(2) 0.45806(18) 0.0533(6) Uani 1 1 d .
N3 N 1.44096(18) 0.3733(2) 0.42603(18) 0.0531(6) Uani 1 1 d .
N4 N 1.54231(16) 0.45258(17) 0.15536(15) 0.0370(5) Uani 1 1 d .
O1 O 0.92698(13) 0.41766(13) 0.57774(13) 0.0392(4) Uani 1 1 d .
O2 O 0.87297(16) 0.26928(14) 0.49160(15) 0.0453(5) Uani 1 1 d .
O1W O 1.64303(16) 0.55869(17) 0.03115(15) 0.0421(4) Uani 1 1 d .
O3 O 0.57821(17) 0.17921(19) 0.78226(16) 0.0595(6) Uani 1 1 d .
O2W O 1.45620(17) 0.65223(16) 0.02302(18) 0.0507(5) Uani 1 1 d .
O4 O 0.66094(18) 0.30928(18) 0.88211(17) 0.0614(6) Uani 1 1 d .
O3W O 0.95779(15) 0.38911(15) 0.38045(14) 0.0384(4) Uani 1 1 d .
O4W O 0.4808(2) 0.0605(3) 0.6165(3) 0.1272(13) Uani 1 1 d G
H4WA H 0.4176 0.0496 0.5961 0.191 Uiso 1 1 d G
H4WB H 0.5005 0.0912 0.6730 0.191 Uiso 1 1 d G
O5W O 1.7847(2) 0.4415(3) 0.0164(3) 0.154(2) Uani 1 1 d G
O6W O 1.51739(19) 0.1396(4) 0.4501(3) 0.181(2) Uani 1 1 d G
Co1 Co 1.0000 0.5000 0.5000 0.02884(13) Uani 1 2 d S
Co2 Co 1.5000 0.5000 0.0000 0.03149(13) Uani 1 2 d S
H1WA H 1.648(3) 0.621(3) 0.022(3) 0.059(10) Uiso 1 1 d .
H1WB H 1.692(3) 0.533(3) 0.024(3) 0.076(12) Uiso 1 1 d .
H2WA H 1.424(3) 0.676(3) 0.059(3) 0.067(10) Uiso 1 1 d .
H2WB H 1.482(3) 0.701(4) 0.006(3) 0.066(11) Uiso 1 1 d .
H3WA H 0.992(3) 0.370(3) 0.355(3) 0.058(10) Uiso 1 1 d .
H3WB H 0.931(3) 0.340(3) 0.402(2) 0.057(10) Uiso 1 1 d .
H6 H 1.437(2) 0.316(3) 0.577(2) 0.053(9) Uiso 1 1 d .
H7 H 1.371(3) 0.464(3) 0.315(3) 0.063(9) Uiso 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
N1 C1 C2 122.8(2) . .
C1 C2 C3 119.4(2) . .
C2 C3 C4 118.9(2) . .
C3 C4 C5 118.1(2) . .
C3 C4 C6 121.0(2) . .
C5 C4 C6 120.9(2) . .
N1 C5 C4 123.3(2) . .
N2 C6 C4 120.7(2) . .
N3 C7 C8 120.8(3) . .
C9 C8 C12 117.6(2) . .
C9 C8 C7 122.6(2) . .
C12 C8 C7 119.8(2) . .
C10 C9 C8 119.1(2) . .
C9 C10 C11 119.2(2) . .
N4 C11 C10 123.1(2) . .
N4 C12 C8 123.9(2) . .
O1 C13 O2 124.1(2) . .
O1 C13 C14 116.8(2) . .
O2 C13 C14 119.1(2) . .
C15 C14 C19 118.3(2) . .
C15 C14 C13 121.5(2) . .
C19 C14 C13 120.2(2) . .
C14 C15 C16 120.7(3) . .
C17 C16 C15 120.8(3) . .
C16 C17 C18 118.3(2) . .
C16 C17 C20 121.0(2) . .
C18 C17 C20 120.7(2) . .
C19 C18 C17 121.1(3) . .
C18 C19 C14 120.8(3) . .
O3 C20 O4 124.3(2) . .
O3 C20 C17 119.0(2) . .
O4 C20 C17 116.7(3) . .
C5 N1 C1 117.5(2) . .
C5 N1 Co1 121.55(16) . .
C1 N1 Co1 120.69(16) . .
C6 N2 N3 112.7(2) . .
C7 N3 N2 111.9(2) . .
C12 N4 C11 116.9(2) . .
C12 N4 Co2 123.41(17) . .
C11 N4 Co2 119.65(16) . .
C13 O1 Co1 132.62(15) . .
O1 Co1 O1 180.00(8) 3_766 .
O1 Co1 O3W 86.34(7) 3_766 .
O1 Co1 O3W 93.66(7) . .
O1 Co1 O3W 93.66(7) 3_766 3_766
O1 Co1 O3W 86.34(7) . 3_766
O3W Co1 O3W 180.0 . 3_766
O1 Co1 N1 91.60(7) 3_766 3_766
O1 Co1 N1 88.40(7) . 3_766
O3W Co1 N1 87.86(8) . 3_766
O3W Co1 N1 92.14(7) 3_766 3_766
O1 Co1 N1 88.40(7) 3_766 .
O1 Co1 N1 91.60(7) . .
O3W Co1 N1 92.14(7) . .
O3W Co1 N1 87.86(8) 3_766 .
N1 Co1 N1 180.0 3_766 .
O1W Co2 O1W 180.0 . 3_865
O1W Co2 O2W 88.19(9) . .
O1W Co2 O2W 91.81(9) 3_865 .
O1W Co2 O2W 91.81(9) . 3_865
O1W Co2 O2W 88.19(9) 3_865 3_865
O2W Co2 O2W 180.00(13) . 3_865
O1W Co2 N4 89.80(8) . 3_865
O1W Co2 N4 90.20(8) 3_865 3_865
O2W Co2 N4 85.87(8) . 3_865
O2W Co2 N4 94.13(8) 3_865 3_865
O1W Co2 N4 90.20(8) . .
O1W Co2 N4 89.80(8) 3_865 .
O2W Co2 N4 94.13(8) . .
O2W Co2 N4 85.87(8) 3_865 .
N4 Co2 N4 180.000(1) 3_865 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.350(3) .
C1 C2 1.369(4) .
C2 C3 1.380(4) .
C3 C4 1.384(3) .
C4 C5 1.396(3) .
C4 C6 1.461(3) .
C5 N1 1.331(3) .
C6 N2 1.258(3) .
C7 N3 1.262(4) .
C7 C8 1.456(4) .
C8 C9 1.389(4) .
C8 C12 1.389(3) .
C9 C10 1.372(4) .
C10 C11 1.380(4) .
C11 N4 1.340(3) .
C12 N4 1.338(3) .
C13 O1 1.249(3) .
C13 O2 1.260(3) .
C13 C14 1.511(3) .
C14 C15 1.379(4) .
C14 C19 1.382(4) .
C15 C16 1.391(3) .
C16 C17 1.374(4) .
C17 C18 1.381(4) .
C17 C20 1.519(3) .
C18 C19 1.379(3) .
C20 O3 1.246(3) .
C20 O4 1.253(4) .
N1 Co1 2.159(2) .
N2 N3 1.408(3) .
N4 Co2 2.176(2) .
O1 Co1 2.0742(15) .
O1W Co2 2.0594(19) .
O2W Co2 2.0811(19) .
O3W Co1 2.1240(18) .
Co1 O1 2.0742(15) 3_766
Co1 O3W 2.1240(18) 3_766
Co1 N1 2.159(2) 3_766
Co2 O1W 2.0594(19) 3_865
Co2 O2W 2.0811(19) 3_865
Co2 N4 2.176(2) 3_865
