#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/64/7036475.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_7036475
loop_
_publ_author_name
'Wang, Jin-Hua'
'Tang, Gui-Mei'
'Wang, Yong-Tao'
'Cui, Yue-Zhi'
'Wang, Jun-Jie'
'Ng, Seik Weng'
_publ_section_title
;
 A series of phenyl sulfonate metal coordination polymers as catalysts for
 one-pot Biginelli reactions under solvent-free conditions.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17829
_journal_page_last               17840
_journal_paper_doi               10.1039/c5dt03135d
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C38 H48 Co N6 O10 S2'
_chemical_formula_weight         871.87
_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
;
2015-05-09 deposited with the CCDC.
2015-09-10 downloaded from the CCDC.
;
_cell_angle_alpha                94.673(5)
_cell_angle_beta                 112.079(5)
_cell_angle_gamma                98.544(5)
_cell_formula_units_Z            1
_cell_length_a                   9.524(5)
_cell_length_b                   9.749(5)
_cell_length_c                   11.802(5)
_cell_measurement_reflns_used    8768
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.33
_cell_measurement_theta_min      2.35
_cell_volume                     992.8(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.0210
_diffrn_reflns_av_sigmaI/netI    0.0222
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12467
_diffrn_reflns_theta_full        28.34
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         2.14
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.603
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             457
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.262
_refine_diff_density_min         -0.509
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         4919
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0317
_refine_ls_R_factor_gt           0.0297
_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)+(0.0477P)²+0.2631P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0835
_refine_ls_wR_factor_ref         0.0851
_reflns_number_gt                4581
_reflns_number_total             4919
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt03135d2.cif
_cod_data_source_block           compound_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/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 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7036474--7036476.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7036475
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 0.5000 0.5000 1.0000 0.02305(7) Uani 1 2 d S
S1 S 0.62633(4) 0.00479(3) 0.85044(3) 0.03420(9) Uani 1 1 d .
O1W O 0.47418(13) 0.70408(10) 0.97208(10) 0.0344(2) Uani 1 1 d .
O1 O 0.76963(16) 0.02648(16) 0.95782(12) 0.0597(3) Uani 1 1 d .
O2W O 0.8112(2) 0.01199(18) 0.20980(16) 0.0649(4) Uani 1 1 d .
O2 O 0.55461(14) -0.14311(10) 0.80981(11) 0.0427(2) Uani 1 1 d .
O3 O 0.51511(15) 0.08620(12) 0.86457(12) 0.0486(3) Uani 1 1 d .
N1 N 0.38360(12) 0.43709(11) 0.79913(10) 0.0281(2) Uani 1 1 d .
N2 N 0.28870(12) 0.46123(11) 0.03920(10) 0.0278(2) Uani 1 1 d .
N3 N 0.7544(2) 0.17596(19) 0.42285(16) 0.0551(4) Uani 1 1 d .
C1 C 0.27558(16) 0.32095(15) 0.74655(13) 0.0355(3) Uani 1 1 d .
H1A H 0.2491 0.2640 0.7978 0.043 Uiso 1 1 calc R
C2 C 0.20106(18) 0.28094(16) 0.61992(13) 0.0397(3) Uani 1 1 d .
H2A H 0.1269 0.1988 0.5883 0.048 Uiso 1 1 calc R
C3 C 0.23629(16) 0.36240(14) 0.54032(12) 0.0319(3) Uani 1 1 d .
C4 C 0.34987(19) 0.48166(15) 0.59487(13) 0.0392(3) Uani 1 1 d .
H4A H 0.3794 0.5396 0.5456 0.047 Uiso 1 1 calc R
C5 C 0.41932(17) 0.51491(14) 0.72170(13) 0.0367(3) Uani 1 1 d .
H5A H 0.4951 0.5958 0.7555 0.044 Uiso 1 1 calc R
C6 C 0.15391(18) 0.32711(16) 0.40204(12) 0.0383(3) Uani 1 1 d .
H6A H 0.0994 0.2303 0.3806 0.046 Uiso 1 1 calc R
H6B H 0.2291 0.3366 0.3647 0.046 Uiso 1 1 calc R
C7 C 0.03925(16) 0.42263(16) 0.35028(12) 0.0343(3) Uani 1 1 d .
H7A H 0.0934 0.5196 0.3746 0.041 Uiso 1 1 calc R
H7B H -0.0378 0.4106 0.3857 0.041 Uiso 1 1 calc R
C8 C -0.04154(15) 0.39190(17) 0.20918(12) 0.0353(3) Uani 1 1 d .
H8A H -0.0963 0.2952 0.1849 0.042 Uiso 1 1 calc R
H8B H -0.1170 0.4516 0.1814 0.042 Uiso 1 1 calc R
C9 C 0.06976(13) 0.41591(14) 0.14666(11) 0.0284(2) Uani 1 1 d .
C10 C 0.09601(15) 0.30726(14) 0.07853(12) 0.0317(3) Uani 1 1 d .
H10A H 0.0406 0.2167 0.0671 0.038 Uiso 1 1 calc R
C11 C 0.20484(15) 0.33374(14) 0.02745(12) 0.0302(2) Uani 1 1 d .
H11A H 0.2206 0.2589 -0.0175 0.036 Uiso 1 1 calc R
C12 C 0.25958(15) 0.56692(14) 0.10260(13) 0.0320(3) Uani 1 1 d .
H12A H 0.3134 0.6572 0.1100 0.038 Uiso 1 1 calc R
C13 C 0.15462(15) 0.54884(14) 0.15705(13) 0.0321(3) Uani 1 1 d .
H13A H 0.1404 0.6255 0.2009 0.039 Uiso 1 1 calc R
C14 C 0.72735(18) 0.13938(15) 0.52486(14) 0.0398(3) Uani 1 1 d .
C15 C 0.59934(18) 0.17121(15) 0.54387(14) 0.0391(3) Uani 1 1 d .
H15A H 0.5328 0.2182 0.4883 0.047 Uiso 1 1 calc R
C16 C 0.57028(17) 0.13358(14) 0.64459(14) 0.0360(3) Uani 1 1 d .
H16A H 0.4838 0.1544 0.6558 0.043 Uiso 1 1 calc R
C17 C 0.66974(16) 0.06491(13) 0.72895(13) 0.0321(3) Uani 1 1 d .
C18 C 0.80013(18) 0.03650(17) 0.71297(16) 0.0420(3) Uani 1 1 d .
H18A H 0.8687 -0.0073 0.7704 0.050 Uiso 1 1 calc R
C19 C 0.82815(19) 0.07321(18) 0.61180(17) 0.0456(4) Uani 1 1 d .
H19A H 0.9156 0.0535 0.6015 0.055 Uiso 1 1 calc R
H1WB H 0.467(2) 0.762(2) 1.018(2) 0.056(6) Uiso 1 1 d .
H1WA H 0.492(2) 0.745(2) 0.919(2) 0.051(5) Uiso 1 1 d .
H3B H 0.672(3) 0.189(3) 0.362(2) 0.070(7) Uiso 1 1 d .
H3A H 0.812(3) 0.129(3) 0.401(2) 0.068(7) Uiso 1 1 d .
H2WA H 0.717(3) -0.015(3) 0.194(2) 0.068(7) Uiso 1 1 d .
H2WB H 0.815(3) 0.018(3) 0.143(3) 0.083(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'
S S 0.1246 0.1234 '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
O1W Co1 O1W 180.00(7) 2_667 .
O1W Co1 N1 88.11(4) 2_667 2_667
O1W Co1 N1 91.89(4) . 2_667
O1W Co1 N1 91.89(4) 2_667 .
O1W Co1 N1 88.11(4) . .
N1 Co1 N1 180.0 2_667 .
O1W Co1 N2 88.50(4) 2_667 1_556
O1W Co1 N2 91.50(4) . 1_556
N1 Co1 N2 83.74(5) 2_667 1_556
N1 Co1 N2 96.26(5) . 1_556
O1W Co1 N2 91.50(4) 2_667 2_666
O1W Co1 N2 88.50(4) . 2_666
N1 Co1 N2 96.26(5) 2_667 2_666
N1 Co1 N2 83.74(5) . 2_666
N2 Co1 N2 180.0 1_556 2_666
O1 S1 O2 112.42(8) . .
O1 S1 O3 114.03(9) . .
O2 S1 O3 110.44(8) . .
O1 S1 C17 107.40(8) . .
O2 S1 C17 106.61(7) . .
O3 S1 C17 105.37(7) . .
Co1 O1W H1WB 127.1(17) . .
Co1 O1W H1WA 125.3(14) . .
H1WB O1W H1WA 106(2) . .
H2WA O2W H2WB 105(3) . .
C1 N1 C5 116.13(12) . .
C1 N1 Co1 123.12(9) . .
C5 N1 Co1 120.75(9) . .
C11 N2 C12 116.11(11) . .
C11 N2 Co1 124.30(9) . 1_554
C12 N2 Co1 118.11(9) . 1_554
C14 N3 H3B 114.3(16) . .
C14 N3 H3A 115.8(17) . .
H3B N3 H3A 115(2) . .
N1 C1 C2 123.46(13) . .
N1 C1 H1A 118.3 . .
C2 C1 H1A 118.3 . .
C3 C2 C1 120.31(13) . .
C3 C2 H2A 119.8 . .
C1 C2 H2A 119.8 . .
C2 C3 C4 116.21(13) . .
C2 C3 C6 122.46(13) . .
C4 C3 C6 121.31(13) . .
C5 C4 C3 120.31(13) . .
C5 C4 H4A 119.8 . .
C3 C4 H4A 119.8 . .
N1 C5 C4 123.57(13) . .
N1 C5 H5A 118.2 . .
C4 C5 H5A 118.2 . .
C3 C6 C7 111.55(12) . .
C3 C6 H6A 109.3 . .
C7 C6 H6A 109.3 . .
C3 C6 H6B 109.3 . .
C7 C6 H6B 109.3 . .
H6A C6 H6B 108.0 . .
C6 C7 C8 112.35(12) . .
C6 C7 H7A 109.1 . .
C8 C7 H7A 109.1 . .
C6 C7 H7B 109.1 . .
C8 C7 H7B 109.1 . .
H7A C7 H7B 107.9 . .
C9 C8 C7 112.48(11) . .
C9 C8 H8A 109.1 . .
C7 C8 H8A 109.1 . .
C9 C8 H8B 109.1 . .
C7 C8 H8B 109.1 . .
H8A C8 H8B 107.8 . .
C10 C9 C13 116.54(12) . .
C10 C9 C8 122.13(12) . .
C13 C9 C8 121.31(12) . .
C11 C10 C9 119.94(12) . .
C11 C10 H10A 120.0 . .
C9 C10 H10A 120.0 . .
N2 C11 C10 123.62(12) . .
N2 C11 H11A 118.2 . .
C10 C11 H11A 118.2 . .
N2 C12 C13 123.67(12) . .
N2 C12 H12A 118.2 . .
C13 C12 H12A 118.2 . .
C12 C13 C9 120.07(12) . .
C12 C13 H13A 120.0 . .
C9 C13 H13A 120.0 . .
N3 C14 C15 120.21(16) . .
N3 C14 C19 121.26(16) . .
C15 C14 C19 118.51(14) . .
C16 C15 C14 120.63(14) . .
C16 C15 H15A 119.7 . .
C14 C15 H15A 119.7 . .
C15 C16 C17 120.24(14) . .
C15 C16 H16A 119.9 . .
C17 C16 H16A 119.9 . .
C18 C17 C16 119.61(13) . .
C18 C17 S1 119.68(11) . .
C16 C17 S1 120.60(11) . .
C19 C18 C17 120.00(14) . .
C19 C18 H18A 120.0 . .
C17 C18 H18A 120.0 . .
C18 C19 C14 120.97(14) . .
C18 C19 H19A 119.5 . .
C14 C19 H19A 119.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1W 2.0781(14) 2_667
Co1 O1W 2.0781(14) .
Co1 N1 2.1933(14) 2_667
Co1 N1 2.1933(14) .
Co1 N2 2.2156(15) 1_556
Co1 N2 2.2157(15) 2_666
S1 O1 1.4435(14) .
S1 O2 1.4574(13) .
S1 O3 1.4631(13) .
S1 C17 1.7552(15) .
O1W H1WB 0.78(2) .
O1W H1WA 0.83(2) .
O2W H2WA 0.84(3) .
O2W H2WB 0.80(3) .
N1 C1 1.3360(18) .
N1 C5 1.3403(18) .
N2 C11 1.3400(17) .
N2 C12 1.3468(17) .
N2 Co1 2.2156(15) 1_554
N3 C14 1.385(2) .
N3 H3B 0.88(3) .
N3 H3A 0.86(3) .
C1 C2 1.384(2) .
C1 H1A 0.9300 .
C2 C3 1.380(2) .
C2 H2A 0.9300 .
C3 C4 1.385(2) .
C3 C6 1.5043(19) .
C4 C5 1.377(2) .
C4 H4A 0.9300 .
C5 H5A 0.9300 .
C6 C7 1.525(2) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 C8 1.530(2) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 C9 1.5051(18) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 C10 1.3864(19) .
C9 C13 1.3914(19) .
C10 C11 1.3857(19) .
C10 H10A 0.9300 .
C11 H11A 0.9300 .
C12 C13 1.3757(19) .
C12 H12A 0.9300 .
C13 H13A 0.9300 .
C14 C15 1.393(2) .
C14 C19 1.394(2) .
C15 C16 1.383(2) .
C15 H15A 0.9300 .
C16 C17 1.387(2) .
C16 H16A 0.9300 .
C17 C18 1.387(2) .
C18 C19 1.380(2) .
C18 H18A 0.9300 .
C19 H19A 0.9300 .
