#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:00:20 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179608 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/72/4507221.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_4507221
loop_
_publ_author_name
'Bisht, Kamal Kumar'
'Suresh, Eringathodi'
_publ_section_title
;
 Co(II)/Zn(II) Coordination Polymers with Angular Dicarboxylate and
 Flexible N-Donor Struts: Structural and Photoluminescence Studies
;
_journal_issue                   2
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              664
_journal_paper_doi               10.1021/cg301329c
_journal_volume                  13
_journal_year                    2013
_chemical_formula_sum            'C26 H26 Co N2 O7 S'
_chemical_formula_weight         569.48
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.933(13)
_cell_angle_beta                 106.926(10)
_cell_angle_gamma                113.703(8)
_cell_formula_units_Z            2
_cell_length_a                   9.594(5)
_cell_length_b                   11.921(8)
_cell_length_c                   13.227(7)
_cell_measurement_reflns_used    3654
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      25.43
_cell_measurement_theta_min      2.36
_cell_volume                     1295.1(13)
_computing_cell_refinement       'BRUKER SMART'
_computing_data_collection       'BRUKER SMART'
_computing_data_reduction        'BRUKER SAINT'
_computing_molecular_graphics    ORTEP
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.898
_diffrn_measured_fraction_theta_max 0.898
_diffrn_measurement_device_type  'BRUKER SMART APEX CCD DIFFRACTOMETER'
_diffrn_measurement_method       'OMEGA-PHI 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  0.0171
_diffrn_reflns_av_sigmaI/netI    0.0424
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            4895
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    0.791
_exptl_absorpt_correction_T_max  0.9251
_exptl_absorpt_correction_T_min  0.7026
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_crystal_colour            BLUE
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ROD
_exptl_crystal_F_000             590
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.531
_refine_diff_density_min         -0.573
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         4104
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0532
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0771P)²+2.8494P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1401
_refine_ls_wR_factor_ref         0.1429
_reflns_number_gt                3783
_reflns_number_total             4104
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg301329c_si_002.cif
_cod_data_source_block           CoSDBBPMP3_Complx3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from
2011-04-26.

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed
to 'constr' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1294.9(13)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4507221
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.14602(5) 0.60022(4) 0.53719(4) 0.01241(17) Uani 1 1 d .
S1 S -0.31064(10) 0.80496(8) 0.95123(7) 0.0146(2) Uani 1 1 d .
O1 O 0.0432(3) 0.6606(2) 0.6298(2) 0.0185(6) Uani 1 1 d .
O2 O -0.2015(3) 0.4950(2) 0.5645(2) 0.0214(6) Uani 1 1 d .
O3 O -0.4852(3) 0.7475(2) 0.9150(2) 0.0191(6) Uani 1 1 d .
O4 O -0.2230(3) 0.9395(2) 0.9790(2) 0.0195(6) Uani 1 1 d .
O5 O -0.2066(3) 0.4893(2) 1.3436(2) 0.0191(6) Uani 1 1 d .
O6 O 0.0346(3) 0.6598(2) 1.4107(2) 0.0198(6) Uani 1 1 d .
O7 O 0.3650(6) 0.7101(5) 0.2345(4) 0.0858(15) Uani 1 1 d .
N1 N 0.3656(3) 0.7572(3) 0.5864(2) 0.0133(6) Uani 1 1 d .
N2 N 0.8498(3) 0.9924(3) 0.5077(2) 0.0155(6) Uani 1 1 d .
C1 C -0.0998(4) 0.5991(3) 0.6269(3) 0.0154(7) Uani 1 1 d .
C2 C -0.1546(4) 0.6529(3) 0.7043(3) 0.0154(7) Uani 1 1 d .
C3 C -0.3181(4) 0.5996(3) 0.6950(3) 0.0184(8) Uani 1 1 d .
H3 H -0.3939 0.5319 0.6387 0.022 Uiso 1 1 calc R
C4 C -0.3680(4) 0.6467(3) 0.7685(3) 0.0180(8) Uani 1 1 d .
H4 H -0.4768 0.6122 0.7622 0.022 Uiso 1 1 calc R
C5 C -0.2519(4) 0.7469(3) 0.8520(3) 0.0144(7) Uani 1 1 d .
C6 C -0.0885(4) 0.8021(3) 0.8624(3) 0.0182(8) Uani 1 1 d .
H6 H -0.0130 0.8700 0.9187 0.022 Uiso 1 1 calc R
C7 C -0.0409(4) 0.7546(3) 0.7880(3) 0.0187(8) Uani 1 1 d .
H7 H 0.0677 0.7905 0.7937 0.022 Uiso 1 1 calc R
C8 C -0.2404(4) 0.7462(3) 1.0650(3) 0.0138(7) Uani 1 1 d .
C9 C -0.3019(4) 0.6167(3) 1.0551(3) 0.0178(8) Uani 1 1 d .
H9 H -0.3712 0.5633 0.9884 0.021 Uiso 1 1 calc R
C10 C -0.2596(4) 0.5678(3) 1.1443(3) 0.0175(8) Uani 1 1 d .
H10 H -0.3017 0.4815 1.1383 0.021 Uiso 1 1 calc R
C11 C -0.1530(4) 0.6489(3) 1.2440(3) 0.0157(7) Uani 1 1 d .
C12 C -0.0892(4) 0.7772(3) 1.2518(3) 0.0165(8) Uani 1 1 d .
H12 H -0.0155 0.8309 1.3174 0.020 Uiso 1 1 calc R
C13 C -0.1344(4) 0.8269(3) 1.1624(3) 0.0173(8) Uani 1 1 d .
H13 H -0.0935 0.9131 1.1683 0.021 Uiso 1 1 calc R
C14 C -0.1041(4) 0.5959(3) 1.3407(3) 0.0167(8) Uani 1 1 d .
C15 C 0.4482(4) 0.7939(3) 0.5198(3) 0.0164(7) Uani 1 1 d .
H15 H 0.4057 0.7444 0.4507 0.020 Uiso 1 1 calc R
C16 C 0.5941(4) 0.9018(3) 0.5471(3) 0.0165(8) Uani 1 1 d .
C17 C 0.6541(4) 0.9731(3) 0.6516(3) 0.0192(8) Uani 1 1 d .
H17 H 0.7504 1.0467 0.6739 0.023 Uiso 1 1 calc R
C18 C 0.5719(4) 0.9350(3) 0.7214(3) 0.0182(8) Uani 1 1 d .
H18 H 0.6134 0.9818 0.7915 0.022 Uiso 1 1 calc R
C19 C 0.4270(4) 0.8271(3) 0.6875(3) 0.0150(7) Uani 1 1 d .
H19 H 0.3710 0.8022 0.7350 0.018 Uiso 1 1 calc R
C20 C 0.6732(4) 0.9433(4) 0.4650(3) 0.0199(8) Uani 1 1 d .
H20A H 0.6293 0.8727 0.4052 0.024 Uiso 1 1 calc R
H20B H 0.6456 1.0076 0.4369 0.024 Uiso 1 1 calc R
C21 C 0.9189(4) 1.0573(3) 0.4312(3) 0.0174(8) Uani 1 1 d .
H21A H 0.8892 1.1254 0.4199 0.021 Uiso 1 1 calc R
H21B H 0.8740 0.9994 0.3622 0.021 Uiso 1 1 calc R
C22 C 0.8988(4) 0.8913(3) 0.5276(3) 0.0177(8) Uani 1 1 d .
H22A H 0.8533 0.8292 0.4610 0.021 Uiso 1 1 calc R
H22B H 0.8565 0.8504 0.5803 0.021 Uiso 1 1 calc R
C23 C 0.4107(8) 0.7392(10) 0.1456(5) 0.107(4) Uani 1 1 d .
H23A H 0.4458 0.6795 0.1220 0.128 Uiso 1 1 calc R
H23B H 0.5015 0.8220 0.1660 0.128 Uiso 1 1 calc R
C24 C 0.2695(8) 0.7362(9) 0.0528(6) 0.089(3) Uani 1 1 d .
H24A H 0.2951 0.8177 0.0341 0.106 Uiso 1 1 calc R
H24B H 0.2401 0.6744 -0.0109 0.106 Uiso 1 1 calc R
C25 C 0.1444(8) 0.7022(8) 0.0976(6) 0.078(2) Uani 1 1 d .
H25A H 0.0425 0.6398 0.0450 0.093 Uiso 1 1 calc R
H25B H 0.1301 0.7748 0.1198 0.093 Uiso 1 1 calc R
C26 C 0.1980(8) 0.6497(9) 0.1932(7) 0.103(3) Uani 1 1 d .
H26A H 0.1536 0.6640 0.2473 0.123 Uiso 1 1 calc R
H26B H 0.1606 0.5601 0.1714 0.123 Uiso 1 1 calc R
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'
S S 0.1246 0.1234 '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
O2 Co1 O1 167.24(10) 2_566 .
O2 Co1 O5 91.36(12) 2_566 2_567
O1 Co1 O5 86.46(11) . 2_567
O2 Co1 O6 89.85(12) 2_566 1_554
O1 Co1 O6 89.58(11) . 1_554
O5 Co1 O6 167.34(10) 2_567 1_554
O2 Co1 N1 95.14(12) 2_566 .
O1 Co1 N1 97.61(12) . .
O5 Co1 N1 97.00(11) 2_567 .
O6 Co1 N1 95.44(11) 1_554 .
O2 Co1 Co1 84.33(9) 2_566 2_566
O1 Co1 Co1 82.98(8) . 2_566
O5 Co1 Co1 86.17(8) 2_567 2_566
O6 Co1 Co1 81.41(8) 1_554 2_566
N1 Co1 Co1 176.80(8) . 2_566
O4 S1 O3 119.05(16) . .
O4 S1 C5 108.88(17) . .
O3 S1 C5 108.23(16) . .
O4 S1 C8 108.05(16) . .
O3 S1 C8 107.84(16) . .
C5 S1 C8 103.73(17) . .
C1 O1 Co1 123.9(2) . .
C1 O2 Co1 123.0(2) . 2_566
C14 O5 Co1 120.3(2) . 2_567
C14 O6 Co1 125.9(2) . 1_556
C26 O7 C23 104.7(6) . .
C15 N1 C19 118.7(3) . .
C15 N1 Co1 121.5(2) . .
C19 N1 Co1 119.9(2) . .
C20 N2 C21 109.8(3) . .
C20 N2 C22 111.2(3) . .
C21 N2 C22 109.5(3) . .
O1 C1 O2 125.7(3) . .
O1 C1 C2 117.5(3) . .
O2 C1 C2 116.8(3) . .
C7 C2 C3 120.0(3) . .
C7 C2 C1 119.5(3) . .
C3 C2 C1 120.5(3) . .
C4 C3 C2 120.5(3) . .
C4 C3 H3 119.7 . .
C2 C3 H3 119.7 . .
C3 C4 C5 118.3(3) . .
C3 C4 H4 120.8 . .
C5 C4 H4 120.8 . .
C4 C5 C6 122.1(3) . .
C4 C5 S1 119.4(3) . .
C6 C5 S1 118.5(3) . .
C7 C6 C5 118.8(3) . .
C7 C6 H6 120.6 . .
C5 C6 H6 120.6 . .
C6 C7 C2 120.2(3) . .
C6 C7 H7 119.9 . .
C2 C7 H7 119.9 . .
C13 C8 C9 121.0(3) . .
C13 C8 S1 120.5(3) . .
C9 C8 S1 118.4(3) . .
C10 C9 C8 119.8(3) . .
C10 C9 H9 120.1 . .
C8 C9 H9 120.1 . .
C9 C10 C11 119.7(3) . .
C9 C10 H10 120.2 . .
C11 C10 H10 120.2 . .
C12 C11 C10 119.8(3) . .
C12 C11 C14 120.4(3) . .
C10 C11 C14 119.8(3) . .
C11 C12 C13 120.6(3) . .
C11 C12 H12 119.7 . .
C13 C12 H12 119.7 . .
C8 C13 C12 119.0(3) . .
C8 C13 H13 120.5 . .
C12 C13 H13 120.5 . .
O6 C14 O5 125.7(3) . .
O6 C14 C11 117.6(3) . .
O5 C14 C11 116.7(3) . .
N1 C15 C16 124.1(3) . .
N1 C15 H15 118.0 . .
C16 C15 H15 118.0 . .
C15 C16 C17 116.2(3) . .
C15 C16 C20 121.2(3) . .
C17 C16 C20 122.5(3) . .
C18 C17 C16 120.3(3) . .
C18 C17 H17 119.9 . .
C16 C17 H17 119.9 . .
C17 C18 C19 119.9(3) . .
C17 C18 H18 120.1 . .
C19 C18 H18 120.1 . .
N1 C19 C18 120.9(3) . .
N1 C19 H19 119.5 . .
C18 C19 H19 119.5 . .
N2 C20 C16 113.7(3) . .
N2 C20 H20A 108.8 . .
C16 C20 H20A 108.8 . .
N2 C20 H20B 108.8 . .
C16 C20 H20B 108.8 . .
H20A C20 H20B 107.7 . .
N2 C21 C22 111.2(3) . 2_776
N2 C21 H21A 109.4 . .
C22 C21 H21A 109.4 2_776 .
N2 C21 H21B 109.4 . .
C22 C21 H21B 109.4 2_776 .
H21A C21 H21B 108.0 . .
N2 C22 C21 110.7(3) . 2_776
N2 C22 H22A 109.5 . .
C21 C22 H22A 109.5 2_776 .
N2 C22 H22B 109.5 . .
C21 C22 H22B 109.5 2_776 .
H22A C22 H22B 108.1 . .
O7 C23 C24 110.8(6) . .
O7 C23 H23A 109.5 . .
C24 C23 H23A 109.5 . .
O7 C23 H23B 109.5 . .
C24 C23 H23B 109.5 . .
H23A C23 H23B 108.1 . .
C25 C24 C23 101.9(6) . .
C25 C24 H24A 111.4 . .
C23 C24 H24A 111.4 . .
C25 C24 H24B 111.4 . .
C23 C24 H24B 111.4 . .
H24A C24 H24B 109.3 . .
C24 C25 C26 105.9(6) . .
C24 C25 H25A 110.5 . .
C26 C25 H25A 110.5 . .
C24 C25 H25B 110.5 . .
C26 C25 H25B 110.5 . .
H25A C25 H25B 108.7 . .
O7 C26 C25 107.1(6) . .
O7 C26 H26A 110.3 . .
C25 C26 H26A 110.3 . .
O7 C26 H26B 110.3 . .
C25 C26 H26B 110.3 . .
H26A C26 H26B 108.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O2 2.019(3) 2_566
Co1 O1 2.036(3) .
Co1 O5 2.039(3) 2_567
Co1 O6 2.045(3) 1_554
Co1 N1 2.056(3) .
Co1 Co1 2.6865(14) 2_566
S1 O4 1.438(3) .
S1 O3 1.438(3) .
S1 C5 1.771(4) .
S1 C8 1.773(3) .
O1 C1 1.256(4) .
O2 C1 1.261(4) .
O2 Co1 2.019(3) 2_566
O5 C14 1.268(4) .
O5 Co1 2.039(3) 2_567
O6 C14 1.256(4) .
O6 Co1 2.044(3) 1_556
O7 C26 1.376(8) .
O7 C23 1.389(9) .
N1 C15 1.333(5) .
N1 C19 1.350(5) .
N2 C20 1.460(5) .
N2 C21 1.465(5) .
N2 C22 1.474(5) .
C1 C2 1.494(5) .
C2 C7 1.391(5) .
C2 C3 1.398(5) .
C3 C4 1.379(5) .
C3 H3 0.9300 .
C4 C5 1.386(5) .
C4 H4 0.9300 .
C5 C6 1.394(5) .
C6 C7 1.376(6) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 C13 1.378(5) .
C8 C9 1.394(5) .
C9 C10 1.379(5) .
C9 H9 0.9300 .
C10 C11 1.401(5) .
C10 H10 0.9300 .
C11 C12 1.384(5) .
C11 C14 1.501(5) .
C12 C13 1.393(5) .
C12 H12 0.9300 .
C13 H13 0.9300 .
C15 C16 1.392(5) .
C15 H15 0.9300 .
C16 C17 1.395(5) .
C16 C20 1.500(5) .
C17 C18 1.369(6) .
C17 H17 0.9300 .
C18 C19 1.382(5) .
C18 H18 0.9300 .
C19 H19 0.9300 .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C21 C22 1.506(5) 2_776
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 C21 1.506(5) 2_776
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 C24 1.527(10) .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C24 C25 1.418(9) .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C25 C26 1.498(9) .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
