#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/96/1519668.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_1519668
loop_
_publ_author_name
'Datta, Amitabha'
'Massera, Chiara'
'Clegg, Jack K.'
'Aromí, Guillem'
'Aguilà, David'
'Huang, Jui-Hsien'
'Chuang, Sheng-Jie'
_publ_section_title
;
 Discrete and polymeric complexes formed from cobalt(ii),
 4,4′-bipyridine and 2-sulfoterephthalate: synthetic,
 crystallographic and magnetic studies
;
_journal_issue                   24
_journal_name_full               CrystEngComm
_journal_page_first              4502
_journal_paper_doi               10.1039/C5CE00713E
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C36 H26 Co N4 O14 S2'
_chemical_formula_weight         861.66
_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
_audit_update_record
;
2014-11-28 deposited with the CCDC.
2015-05-12 downloaded from the CCDC.
;
_cell_angle_alpha                105.7760(10)
_cell_angle_beta                 109.8630(10)
_cell_angle_gamma                94.7100(10)
_cell_formula_units_Z            1
_cell_length_a                   9.4916(5)
_cell_length_b                   9.5694(5)
_cell_length_c                   10.5062(5)
_cell_measurement_reflns_used    3256
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      31.94
_cell_measurement_theta_min      2.18
_cell_volume                     847.49(8)
_computing_cell_refinement       'APEX-II (2008)'
_computing_data_collection       'APEX-II (2008)'
_computing_data_reduction        'SAINT (2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Giacovazzo and co., 1999)'
_diffrn_ambient_temperature      190(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.923
_diffrn_measurement_device_type  'Bruker APEX-II CCD area-detector'
_diffrn_measurement_method       omega-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0214
_diffrn_reflns_av_sigmaI/netI    0.0270
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13996
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         31.94
_diffrn_reflns_theta_min         2.18
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.712
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_correction_T_min  0.6717
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker Apex-II SADABS'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.688
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             441
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.680
_refine_diff_density_min         -0.366
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     303
_refine_ls_number_reflns         5414
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0352
_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)+(0.0562P)²+0.5162P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0956
_refine_ls_wR_factor_ref         0.1146
_reflns_number_gt                4702
_reflns_number_total             5414
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce00713e2.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
'Adding full bibliography for 1519665--1519669.cif.'
_cod_original_cell_volume        847.49(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1519668
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 0.5000 1.0000 0.01661(9) Uani 1 2 d S
N1 N -0.15871(16) 0.30919(15) 0.97287(16) 0.0196(3) Uani 1 1 d .
N2 N -0.6160(2) -0.39771(18) 0.72177(19) 0.0329(4) Uani 1 1 d .
O1 O -0.10384(15) 0.49684(13) 0.79193(13) 0.0238(3) Uani 1 1 d .
O2 O -0.1500(2) 0.45205(15) 0.56082(15) 0.0386(4) Uani 1 1 d .
O3 O -0.09903(19) -0.27438(14) 0.61301(16) 0.0359(3) Uani 1 1 d .
O4 O -0.34168(17) -0.30172(14) 0.46564(16) 0.0329(3) Uani 1 1 d .
O7 O 0.19577(17) 0.39396(16) 0.75586(16) 0.0342(3) Uani 1 1 d .
O6 O 0.26338(15) 0.18142(16) 0.83529(17) 0.0324(3) Uani 1 1 d .
O5 O 0.14555(14) 0.35587(13) 0.95645(13) 0.0221(2) Uani 1 1 d .
S1 S 0.16224(4) 0.28582(4) 0.82000(4) 0.01980(10) Uani 1 1 d .
C1 C -0.1274(2) 0.41168(17) 0.66887(19) 0.0215(3) Uani 1 1 d .
C2 C -0.14126(19) 0.24711(17) 0.64152(17) 0.0186(3) Uani 1 1 d .
C7 C -0.2836(2) 0.15939(18) 0.55056(19) 0.0234(3) Uani 1 1 d .
C6 C -0.3070(2) 0.00647(18) 0.51980(19) 0.0231(3) Uani 1 1 d .
C5 C -0.1879(2) -0.06035(17) 0.57821(18) 0.0201(3) Uani 1 1 d .
C4 C -0.04452(19) 0.02611(17) 0.66844(18) 0.0197(3) Uani 1 1 d .
C3 C -0.02173(18) 0.17945(16) 0.70142(17) 0.0175(3) Uani 1 1 d .
C8 C -0.2172(2) -0.22483(18) 0.54568(19) 0.0239(3) Uani 1 1 d .
C9 C -0.30812(19) 0.28663(18) 0.89552(19) 0.0218(3) Uani 1 1 d .
C10 C -0.40626(19) 0.15159(18) 0.84960(19) 0.0211(3) Uani 1 1 d .
C11 C -0.34719(18) 0.03186(17) 0.88303(17) 0.0187(3) Uani 1 1 d .
C12 C -0.19312(19) 0.05718(18) 0.97062(19) 0.0211(3) Uani 1 1 d .
C13 C -0.10426(19) 0.19631(18) 1.01350(19) 0.0211(3) Uani 1 1 d .
C14 C -0.44281(19) -0.11836(18) 0.82705(17) 0.0200(3) Uani 1 1 d .
C15 C -0.5984(2) -0.1394(2) 0.80323(19) 0.0244(3) Uani 1 1 d .
C16 C -0.6822(2) -0.2816(2) 0.7514(2) 0.0308(4) Uani 1 1 d .
C17 C -0.4686(2) -0.3825(2) 0.7391(2) 0.0327(4) Uani 1 1 d .
C18 C -0.3786(2) -0.24304(19) 0.7935(2) 0.0266(3) Uani 1 1 d .
H7 H -0.365(3) 0.205(3) 0.514(3) 0.028(6) Uiso 1 1 d .
H6 H -0.410(3) -0.054(3) 0.454(3) 0.034(6) Uiso 1 1 d .
H4 H 0.035(3) -0.018(3) 0.707(3) 0.033(6) Uiso 1 1 d .
H9 H -0.342(3) 0.365(3) 0.865(2) 0.026(6) Uiso 1 1 d .
H10 H -0.510(3) 0.144(3) 0.796(3) 0.031(6) Uiso 1 1 d .
H12 H -0.152(3) -0.022(3) 1.004(2) 0.023(5) Uiso 1 1 d .
H15 H -0.643(3) -0.060(3) 0.824(3) 0.027(6) Uiso 1 1 d .
H13 H 0.006(3) 0.212(3) 1.075(3) 0.034(6) Uiso 1 1 d .
H16 H -0.784(3) -0.298(3) 0.733(3) 0.035(7) Uiso 1 1 d .
H17 H -0.432(3) -0.467(3) 0.709(3) 0.042(7) Uiso 1 1 d .
H18 H -0.273(3) -0.239(3) 0.805(3) 0.040(7) 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'
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
O1 Co1 O1 180.000(1) . 2_567
O1 Co1 O5 95.01(5) . .
O1 Co1 O5 84.99(5) 2_567 .
O1 Co1 O5 84.99(5) . 2_567
O1 Co1 O5 95.01(5) 2_567 2_567
O5 Co1 O5 180.00(7) . 2_567
O1 Co1 N1 86.26(5) . 2_567
O1 Co1 N1 93.74(5) 2_567 2_567
O5 Co1 N1 92.14(5) . 2_567
O5 Co1 N1 87.86(5) 2_567 2_567
O1 Co1 N1 93.74(5) . .
O1 Co1 N1 86.26(5) 2_567 .
O5 Co1 N1 87.86(5) . .
O5 Co1 N1 92.14(5) 2_567 .
N1 Co1 N1 180.0 2_567 .
C9 N1 C13 117.42(14) . .
C9 N1 Co1 122.46(11) . .
C13 N1 Co1 119.13(11) . .
C16 N2 C17 122.36(16) . .
C1 O1 Co1 137.42(11) . .
S1 O5 Co1 129.41(8) . .
O6 S1 O7 116.03(10) . .
O6 S1 O5 110.78(8) . .
O7 S1 O5 111.94(8) . .
O6 S1 C3 106.12(8) . .
O7 S1 C3 105.63(8) . .
O5 S1 C3 105.47(7) . .
O2 C1 O1 124.66(15) . .
O2 C1 C2 115.21(15) . .
O1 C1 C2 120.00(15) . .
C7 C2 C3 119.19(14) . .
C7 C2 C1 116.59(14) . .
C3 C2 C1 124.22(14) . .
C6 C7 C2 120.54(16) . .
C6 C7 H7 120.2(15) . .
C2 C7 H7 119.2(15) . .
C5 C6 C7 120.12(16) . .
C5 C6 H6 120.8(15) . .
C7 C6 H6 119.1(15) . .
C6 C5 C4 119.90(14) . .
C6 C5 C8 118.98(15) . .
C4 C5 C8 121.11(15) . .
C3 C4 C5 120.01(15) . .
C3 C4 H4 119.7(16) . .
C5 C4 H4 120.3(16) . .
C4 C3 C2 120.23(15) . .
C4 C3 S1 118.49(12) . .
C2 C3 S1 121.28(12) . .
O4 C8 O3 124.79(16) . .
O4 C8 C5 121.67(17) . .
O3 C8 C5 113.52(15) . .
N1 C9 C10 123.37(15) . .
N1 C9 H9 115.8(15) . .
C10 C9 H9 120.5(15) . .
C9 C10 C11 118.97(15) . .
C9 C10 H10 118.5(15) . .
C11 C10 H10 122.6(16) . .
C10 C11 C12 117.74(14) . .
C10 C11 C14 121.73(15) . .
C12 C11 C14 120.52(15) . .
C13 C12 C11 119.20(15) . .
C13 C12 H12 121.4(14) . .
C11 C12 H12 119.4(14) . .
N1 C13 C12 123.03(15) . .
N1 C13 H13 118.6(15) . .
C12 C13 H13 118.3(15) . .
C18 C14 C15 118.44(15) . .
C18 C14 C11 120.00(15) . .
C15 C14 C11 121.54(16) . .
C16 C15 C14 119.27(18) . .
C16 C15 H15 120.8(15) . .
C14 C15 H15 119.9(15) . .
N2 C16 C15 120.30(18) . .
N2 C16 H16 118.8(17) . .
C15 C16 H16 120.8(17) . .
N2 C17 C18 119.80(19) . .
N2 C17 H17 117.9(17) . .
C18 C17 H17 122.2(17) . .
C17 C18 C14 119.80(18) . .
C17 C18 H18 116.2(16) . .
C14 C18 H18 124.0(16) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 2.0606(12) .
Co1 O1 2.0606(12) 2_567
Co1 O5 2.1023(12) .
Co1 O5 2.1023(12) 2_567
Co1 N1 2.1582(14) 2_567
Co1 N1 2.1582(14) .
N1 C9 1.338(2) .
N1 C13 1.345(2) .
N2 C16 1.337(3) .
N2 C17 1.338(3) .
O1 C1 1.259(2) .
O2 C1 1.253(2) .
O3 C8 1.309(2) .
O4 C8 1.221(2) .
O7 S1 1.4482(14) .
O6 S1 1.4441(14) .
O5 S1 1.4760(13) .
S1 C3 1.7825(17) .
C1 C2 1.508(2) .
C2 C7 1.394(2) .
C2 C3 1.400(2) .
C7 C6 1.391(2) .
C7 H7 0.94(2) .
C6 C5 1.387(2) .
C6 H6 1.00(3) .
C5 C4 1.396(2) .
C5 C8 1.498(2) .
C4 C3 1.393(2) .
C4 H4 0.93(3) .
C9 C10 1.389(2) .
C9 H9 0.93(2) .
C10 C11 1.393(2) .
C10 H10 0.94(3) .
C11 C12 1.396(2) .
C11 C14 1.483(2) .
C12 C13 1.385(2) .
C12 H12 0.97(2) .
C13 H13 1.00(3) .
C14 C18 1.398(2) .
C14 C15 1.398(2) .
C15 C16 1.381(2) .
C15 H15 0.91(2) .
C16 H16 0.90(3) .
C17 C18 1.379(2) .
C17 H17 0.93(3) .
C18 H18 0.97(3) .
