#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:00:20 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179608 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/72/4507222.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_4507222
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            'C22 H18 Co N2 O6 S'
_chemical_formula_weight         497.37
_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                98.167(3)
_cell_angle_beta                 95.654(3)
_cell_angle_gamma                109.315(2)
_cell_formula_units_Z            2
_cell_length_a                   11.2894(16)
_cell_length_b                   11.4307(16)
_cell_length_c                   12.8725(18)
_cell_measurement_reflns_used    3644
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      28.15
_cell_measurement_theta_min      2.32
_cell_volume                     1532.8(4)
_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 0.901
_diffrn_measured_fraction_theta_max 0.901
_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  0.0210
_diffrn_reflns_av_sigmaI/netI    0.0488
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5826
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    0.658
_exptl_absorpt_correction_T_max  0.9554
_exptl_absorpt_correction_T_min  0.7562
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_crystal_colour            VIOLET
_exptl_crystal_density_diffrn    1.078
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCKS
_exptl_crystal_F_000             510
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.07
_platon_squeeze_details          ' ?'
_refine_diff_density_max         0.906
_refine_diff_density_min         -0.791
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         4872
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0558
_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)+(0.1309P)²+0.2184P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1791
_refine_ls_wR_factor_ref         0.1881
_reflns_number_gt                4295
_reflns_number_total             4872
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg301329c_si_002.cif
_cod_data_source_block           COSDBBPMP4_Complx4
_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_sg_symbol_H-M      P-1
_cod_database_code               4507222
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 0.88404(4) 0.51747(4) 0.49072(4) 0.0151(2) Uani 1 1 d .
S1 S 0.73425(8) -0.02940(8) -0.08900(7) 0.0180(3) Uani 1 1 d .
N1 N 0.7364(3) 0.5806(3) 0.5134(2) 0.0160(6) Uani 1 1 d .
N2 N 0.4836(3) 0.8715(3) 0.5104(3) 0.0204(7) Uani 1 1 d .
O1 O 0.8120(2) 0.3750(2) 0.3646(2) 0.0233(6) Uani 1 1 d .
O2 O 0.9997(2) 0.3465(2) 0.3813(2) 0.0228(6) Uani 1 1 d .
O3 O 0.5985(2) -0.0824(2) -0.1143(2) 0.0250(6) Uani 1 1 d .
O4 O 0.8077(2) -0.1114(2) -0.0948(2) 0.0226(6) Uani 1 1 d .
O5 O 0.8475(3) 0.4000(2) -0.4044(2) 0.0256(6) Uani 1 1 d .
O6 O 1.0325(2) 0.3667(2) -0.3931(2) 0.0235(6) Uani 1 1 d .
C1 C 0.8893(3) 0.3237(3) 0.3347(3) 0.0181(8) Uani 1 1 d .
C2 C 0.8466(3) 0.2282(3) 0.2325(3) 0.0172(7) Uani 1 1 d .
C3 C 0.7229(3) 0.1909(4) 0.1802(3) 0.0229(8) Uani 1 1 d .
H3 H 0.6644 0.2208 0.2102 0.027 Uiso 1 1 calc R
C4 C 0.6867(3) 0.1088(3) 0.0828(3) 0.0215(8) Uani 1 1 d .
H4 H 0.6038 0.0829 0.0475 0.026 Uiso 1 1 calc R
C5 C 0.7753(3) 0.0660(3) 0.0386(3) 0.0171(8) Uani 1 1 d .
C6 C 0.8987(3) 0.1011(3) 0.0901(3) 0.0206(8) Uani 1 1 d .
H6 H 0.9571 0.0713 0.0597 0.025 Uiso 1 1 calc R
C7 C 0.9338(4) 0.1822(3) 0.1887(3) 0.0215(8) Uani 1 1 d .
H7 H 1.0158 0.2054 0.2252 0.026 Uiso 1 1 calc R
C8 C 0.7901(3) 0.0830(3) -0.1701(3) 0.0181(8) Uani 1 1 d .
C9 C 0.7212(4) 0.1582(4) -0.1948(3) 0.0265(9) Uani 1 1 d .
H9 H 0.6457 0.1499 -0.1683 0.032 Uiso 1 1 calc R
C10 C 0.7643(4) 0.2446(4) -0.2580(3) 0.0236(8) Uani 1 1 d .
H10 H 0.7174 0.2944 -0.2751 0.028 Uiso 1 1 calc R
C11 C 0.8783(3) 0.2587(3) -0.2973(3) 0.0188(8) Uani 1 1 d .
C12 C 0.9468(4) 0.1828(4) -0.2712(3) 0.0307(10) Uani 1 1 d .
H12 H 1.0229 0.1917 -0.2967 0.037 Uiso 1 1 calc R
C13 C 0.9031(4) 0.0949(4) -0.2083(3) 0.0304(9) Uani 1 1 d .
H13 H 0.9490 0.0441 -0.1915 0.036 Uiso 1 1 calc R
C14 C 0.9231(4) 0.3485(3) -0.3691(3) 0.0206(8) Uani 1 1 d .
C15 C 0.7184(3) 0.6161(3) 0.6132(3) 0.0202(8) Uani 1 1 d .
H15 H 0.7637 0.5979 0.6692 0.024 Uiso 1 1 calc R
C16 C 0.6355(3) 0.6785(3) 0.6359(3) 0.0228(8) Uani 1 1 d .
H16 H 0.6258 0.7017 0.7059 0.027 Uiso 1 1 calc R
C17 C 0.5664(3) 0.7063(3) 0.5533(3) 0.0213(8) Uani 1 1 d .
C18 C 0.5812(3) 0.6648(3) 0.4517(3) 0.0228(8) Uani 1 1 d .
H18 H 0.5339 0.6784 0.3943 0.027 Uiso 1 1 calc R
C19 C 0.6662(3) 0.6028(3) 0.4341(3) 0.0210(8) Uani 1 1 d .
H19 H 0.6746 0.5757 0.3645 0.025 Uiso 1 1 calc R
C20 C 0.4770(4) 0.7765(3) 0.5780(3) 0.0254(9) Uani 1 1 d .
H20A H 0.3907 0.7168 0.5672 0.030 Uiso 1 1 calc R
H20B H 0.4988 0.8179 0.6520 0.030 Uiso 1 1 calc R
C21 C 0.3872(3) 0.9279(3) 0.5340(3) 0.0244(9) Uani 1 1 d .
H21B H 0.4027 0.9645 0.6090 0.029 Uiso 1 1 calc R
H21A H 0.3035 0.8629 0.5182 0.029 Uiso 1 1 calc R
C22 C 0.3914(3) 1.0292(3) 0.4687(3) 0.0243(9) Uani 1 1 d .
H22A H 0.3713 0.9915 0.3938 0.029 Uiso 1 1 calc R
H22B H 0.3277 1.0656 0.4857 0.029 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
O5 Co1 O1 92.93(11) 1_556 .
O5 Co1 O6 164.76(11) 1_556 2_765
O1 Co1 O6 89.37(11) . 2_765
O5 Co1 N1 95.23(11) 1_556 .
O1 Co1 N1 104.07(11) . .
O6 Co1 N1 98.81(11) 2_765 .
O5 Co1 O2 85.92(10) 1_556 2_766
O1 Co1 O2 165.37(10) . 2_766
O6 Co1 O2 88.05(11) 2_765 2_766
N1 Co1 O2 90.56(11) . 2_766
O5 Co1 Co1 83.10(8) 1_556 2_766
O1 Co1 Co1 91.68(7) . 2_766
O6 Co1 Co1 81.78(8) 2_765 2_766
N1 Co1 Co1 164.24(9) . 2_766
O2 Co1 Co1 73.70(7) 2_766 2_766
O3 S1 O4 119.62(16) . .
O3 S1 C5 108.62(17) . .
O4 S1 C5 108.75(15) . .
O3 S1 C8 108.33(16) . .
O4 S1 C8 108.22(17) . .
C5 S1 C8 101.85(16) . .
C19 N1 C15 117.5(3) . .
C19 N1 Co1 122.8(2) . .
C15 N1 Co1 119.2(2) . .
C22 N2 C21 109.0(3) 2_676 .
C22 N2 C20 111.5(3) 2_676 .
C21 N2 C20 108.0(3) . .
C1 O1 Co1 114.8(2) . .
C1 O2 Co1 133.5(2) . 2_766
C14 O5 Co1 124.7(3) . 1_554
C14 O6 Co1 125.9(2) . 2_765
O2 C1 O1 126.0(3) . .
O2 C1 C2 116.7(3) . .
O1 C1 C2 117.3(3) . .
C3 C2 C7 120.3(3) . .
C3 C2 C1 120.3(3) . .
C7 C2 C1 119.4(3) . .
C2 C3 C4 119.8(3) . .
C2 C3 H3 120.1 . .
C4 C3 H3 120.1 . .
C5 C4 C3 119.4(3) . .
C5 C4 H4 120.3 . .
C3 C4 H4 120.3 . .
C6 C5 C4 121.6(3) . .
C6 C5 S1 118.3(3) . .
C4 C5 S1 120.0(3) . .
C5 C6 C7 118.7(3) . .
C5 C6 H6 120.7 . .
C7 C6 H6 120.7 . .
C2 C7 C6 120.2(3) . .
C2 C7 H7 119.9 . .
C6 C7 H7 119.9 . .
C13 C8 C9 120.7(4) . .
C13 C8 S1 119.3(3) . .
C9 C8 S1 120.0(3) . .
C10 C9 C8 119.9(4) . .
C10 C9 H9 120.1 . .
C8 C9 H9 120.1 . .
C9 C10 C11 120.5(3) . .
C9 C10 H10 119.8 . .
C11 C10 H10 119.8 . .
C12 C11 C10 118.9(4) . .
C12 C11 C14 120.3(3) . .
C10 C11 C14 120.8(3) . .
C13 C12 C11 120.8(4) . .
C13 C12 H12 119.6 . .
C11 C12 H12 119.6 . .
C12 C13 C8 119.2(4) . .
C12 C13 H13 120.4 . .
C8 C13 H13 120.4 . .
O6 C14 O5 124.4(4) . .
O6 C14 C11 117.8(3) . .
O5 C14 C11 117.7(3) . .
N1 C15 C16 122.8(3) . .
N1 C15 H15 118.6 . .
C16 C15 H15 118.6 . .
C15 C16 C17 119.6(3) . .
C15 C16 H16 120.2 . .
C17 C16 H16 120.2 . .
C18 C17 C16 117.2(3) . .
C18 C17 C20 123.0(3) . .
C16 C17 C20 119.7(3) . .
C17 C18 C19 120.4(3) . .
C17 C18 H18 119.8 . .
C19 C18 H18 119.8 . .
N1 C19 C18 122.4(3) . .
N1 C19 H19 118.8 . .
C18 C19 H19 118.8 . .
N2 C20 C17 111.7(3) . .
N2 C20 H20A 109.3 . .
C17 C20 H20A 109.3 . .
N2 C20 H20B 109.3 . .
C17 C20 H20B 109.3 . .
H20A C20 H20B 107.9 . .
N2 C21 C22 110.6(3) . .
N2 C21 H21B 109.5 . .
C22 C21 H21B 109.5 . .
N2 C21 H21A 109.5 . .
C22 C21 H21A 109.5 . .
H21B C21 H21A 108.1 . .
N2 C22 C21 111.3(3) 2_676 .
N2 C22 H22A 109.4 2_676 .
C21 C22 H22A 109.4 . .
N2 C22 H22B 109.4 2_676 .
C21 C22 H22B 109.4 . .
H22A C22 H22B 108.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O5 2.013(3) 1_556
Co1 O1 2.015(2) .
Co1 O6 2.025(3) 2_765
Co1 N1 2.052(3) .
Co1 O2 2.086(2) 2_766
Co1 Co1 2.7689(9) 2_766
S1 O3 1.433(3) .
S1 O4 1.442(2) .
S1 C5 1.763(4) .
S1 C8 1.764(4) .
N1 C19 1.335(4) .
N1 C15 1.348(5) .
N2 C22 1.461(4) 2_676
N2 C21 1.472(4) .
N2 C20 1.472(5) .
O1 C1 1.262(4) .
O2 C1 1.255(4) .
O2 Co1 2.086(2) 2_766
O5 C14 1.270(4) .
O5 Co1 2.013(3) 1_554
O6 C14 1.260(5) .
O6 Co1 2.025(3) 2_765
C1 C2 1.509(5) .
C2 C3 1.387(5) .
C2 C7 1.390(5) .
C3 C4 1.390(5) .
C3 H3 0.9300 .
C4 C5 1.386(5) .
C4 H4 0.9300 .
C5 C6 1.383(5) .
C6 C7 1.396(5) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 C13 1.384(6) .
C8 C9 1.384(5) .
C9 C10 1.365(5) .
C9 H9 0.9300 .
C10 C11 1.397(6) .
C10 H10 0.9300 .
C11 C12 1.392(5) .
C11 C14 1.478(5) .
C12 C13 1.375(6) .
C12 H12 0.9300 .
C13 H13 0.9300 .
C15 C16 1.380(5) .
C15 H15 0.9300 .
C16 C17 1.391(5) .
C16 H16 0.9300 .
C17 C18 1.372(6) .
C17 C20 1.513(5) .
C18 C19 1.387(5) .
C18 H18 0.9300 .
C19 H19 0.9300 .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C21 C22 1.515(5) .
C21 H21B 0.9700 .
C21 H21A 0.9700 .
C22 N2 1.461(4) 2_676
C22 H22A 0.9700 .
C22 H22B 0.9700 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.090 -0.118 0.382 612.6 116.2
