#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:13:34 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180495 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/64/7216443.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_7216443
loop_
_publ_author_name
'Zhao, Fangfang'
'Dong, Huan'
'Liu, BeiBei'
'Zhang, Guangju'
'Huang, Hui'
'Hu, Hailiang'
'Liu, Yang'
'Kang, Zhenhui'
_publ_section_title
;
 Tuning luminescence via transition metal-directed strategy in
 coordination polymers
;
_journal_issue                   21
_journal_name_full               CrystEngComm
_journal_page_first              4422
_journal_paper_doi               10.1039/c3ce42566e
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         CoO2(C7H5O4NSCl)2(C10H8N2)
_chemical_formula_sum            'C24 H18 Cl2 Co N4 O10 S2'
_chemical_formula_weight         716.37
_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                114.573(2)
_cell_angle_beta                 90.156(2)
_cell_angle_gamma                95.928(2)
_cell_formula_units_Z            1
_cell_length_a                   5.4158(6)
_cell_length_b                   11.4254(13)
_cell_length_c                   12.5590(14)
_cell_measurement_reflns_used    3057
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.161
_cell_measurement_theta_min      3.280
_cell_volume                     702.06(14)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0111
_diffrn_reflns_av_sigmaI/netI    0.0205
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3711
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    1.014
_exptl_absorpt_correction_T_max  0.8385
_exptl_absorpt_correction_T_min  0.8229
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            Pink
_exptl_crystal_density_diffrn    1.694
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             363
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.703
_refine_diff_density_min         -0.376
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         2420
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0292
_refine_ls_R_factor_gt           0.0272
_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)+(0.0456P)²+0.5553P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0737
_refine_ls_wR_factor_ref         0.0749
_reflns_number_gt                2283
_reflns_number_total             2420
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce42566e2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/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 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7216443
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 0.0000 1.0000 0.5000 0.00805(12) Uani 1 2 d S
S1 S 0.38590(9) 0.56275(5) -0.17846(4) 0.01678(14) Uani 1 1 d .
Cl1 Cl 0.83795(10) 0.78404(5) -0.14130(4) 0.02156(15) Uani 1 1 d .
O5 O 0.3317(2) 1.08560(13) 0.59855(12) 0.0133(3) Uani 1 1 d .
O1 O -0.0752(3) 0.78575(14) 0.21983(12) 0.0163(3) Uani 1 1 d .
O2 O 0.1983(2) 0.94535(13) 0.34435(11) 0.0112(3) Uani 1 1 d .
O4 O 0.5864(3) 0.48675(15) -0.18505(14) 0.0237(4) Uani 1 1 d .
N2 N 0.0174(3) 0.81407(15) 0.50357(14) 0.0114(3) Uani 1 1 d .
C2 C 0.2731(4) 0.7264(2) 0.04455(18) 0.0145(4) Uani 1 1 d .
O3 O 0.3495(3) 0.60377(16) -0.27001(13) 0.0242(4) Uani 1 1 d .
C6 C 0.4917(4) 0.9379(2) 0.15656(18) 0.0157(4) Uani 1 1 d .
C7 C 0.1270(4) 0.85765(19) 0.24342(17) 0.0121(4) Uani 1 1 d .
C10 C 0.0040(4) 0.56573(18) 0.50130(16) 0.0108(4) Uani 1 1 d .
C4 C 0.6257(4) 0.8043(2) -0.03319(18) 0.0161(4) Uani 1 1 d .
C5 C 0.6534(4) 0.9196(2) 0.06718(19) 0.0175(4) Uani 1 1 d .
C1 C 0.3023(4) 0.84130(19) 0.14656(17) 0.0133(4) Uani 1 1 d .
C3 C 0.4333(4) 0.7071(2) -0.04577(17) 0.0145(4) Uani 1 1 d .
N1 N 0.1381(4) 0.4855(2) -0.16099(16) 0.0199(4) Uani 1 1 d .
C11 C -0.1763(4) 0.6468(2) 0.55418(18) 0.0158(4) Uani 1 1 d .
C9 C 0.1918(4) 0.6138(2) 0.44994(19) 0.0165(4) Uani 1 1 d .
C8 C 0.1921(4) 0.7358(2) 0.45287(19) 0.0161(4) Uani 1 1 d .
C12 C -0.1632(4) 0.7676(2) 0.55298(18) 0.0157(4) Uani 1 1 d .
H6 H 0.503(4) 1.017(2) 0.227(2) 0.015(6) Uiso 1 1 d .
H12 H -0.282(5) 0.819(2) 0.587(2) 0.017(6) Uiso 1 1 d .
H8 H 0.320(5) 0.767(3) 0.417(2) 0.020(6) Uiso 1 1 d .
H11 H -0.306(5) 0.620(3) 0.593(2) 0.027(7) Uiso 1 1 d .
H2 H 0.140(5) 0.659(2) 0.035(2) 0.016(6) Uiso 1 1 d .
H9 H 0.327(5) 0.568(2) 0.412(2) 0.019(6) Uiso 1 1 d .
H5 H 0.775(5) 0.978(3) 0.074(2) 0.018(6) Uiso 1 1 d .
H1A H 0.003(6) 0.508(3) -0.178(3) 0.043(9) Uiso 1 1 d .
H1B H 0.156(6) 0.413(3) -0.168(3) 0.036(8) 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'
O O 0.0106 0.0060 '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'
Co Co 0.3494 0.9721 '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'
Cl Cl 0.1484 0.1585 '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 O5 180.0 2_576 .
O5 Co1 O2 90.38(5) 2_576 .
O5 Co1 O2 89.62(5) . .
O5 Co1 O2 89.62(5) 2_576 2_576
O5 Co1 O2 90.38(5) . 2_576
O2 Co1 O2 180.000(1) . 2_576
O5 Co1 N2 95.04(6) 2_576 2_576
O5 Co1 N2 84.96(6) . 2_576
O2 Co1 N2 88.33(6) . 2_576
O2 Co1 N2 91.67(6) 2_576 2_576
O5 Co1 N2 84.96(6) 2_576 .
O5 Co1 N2 95.04(6) . .
O2 Co1 N2 91.67(6) . .
O2 Co1 N2 88.33(6) 2_576 .
N2 Co1 N2 180.000(1) 2_576 .
O3 S1 O4 118.76(10) . .
O3 S1 N1 111.14(11) . .
O4 S1 N1 107.29(11) . .
O3 S1 C3 106.07(10) . .
O4 S1 C3 108.10(9) . .
N1 S1 C3 104.55(10) . .
C7 O2 Co1 127.20(12) . .
C12 N2 C8 116.30(17) . .
C12 N2 Co1 119.30(13) . .
C8 N2 Co1 124.29(13) . .
C3 C2 C1 120.56(19) . .
C5 C6 C1 120.5(2) . .
O1 C7 O2 124.98(18) . .
O1 C7 C1 118.72(17) . .
O2 C7 C1 116.30(17) . .
C11 C10 C9 116.49(18) . .
C11 C10 C10 121.9(2) . 2_566
C9 C10 C10 121.6(2) . 2_566
C5 C4 C3 120.58(19) . .
C5 C4 Cl1 118.06(17) . .
C3 C4 Cl1 121.35(16) . .
C6 C5 C4 119.7(2) . .
C6 C1 C2 119.46(19) . .
C6 C1 C7 121.58(18) . .
C2 C1 C7 118.97(18) . .
C2 C3 C4 119.17(19) . .
C2 C3 S1 120.16(16) . .
C4 C3 S1 120.63(15) . .
C12 C11 C10 119.85(19) . .
C8 C9 C10 120.11(19) . .
N2 C8 C9 123.47(19) . .
N2 C12 C11 123.77(19) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O5 2.0818(14) 2_576
Co1 O5 2.0818(14) .
Co1 O2 2.1211(13) .
Co1 O2 2.1211(13) 2_576
Co1 N2 2.1550(16) 2_576
Co1 N2 2.1550(16) .
S1 O3 1.4305(17) .
S1 O4 1.4408(16) .
S1 N1 1.5953(19) .
S1 C3 1.785(2) .
Cl1 C4 1.738(2) .
O1 C7 1.254(3) .
O2 C7 1.273(2) .
N2 C12 1.339(3) .
N2 C8 1.344(3) .
C2 C3 1.388(3) .
C2 C1 1.396(3) .
C6 C5 1.385(3) .
C6 C1 1.392(3) .
C7 C1 1.507(3) .
C10 C11 1.389(3) .
C10 C9 1.391(3) .
C10 C10 1.485(4) 2_566
C4 C5 1.387(3) .
C4 C3 1.399(3) .
C11 C12 1.382(3) .
C9 C8 1.379(3) .
