#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/64/7036474.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_7036474
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 H46 Co N4 O10 S2'
_chemical_formula_weight         841.84
_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                111.594(5)
_cell_angle_beta                 94.739(4)
_cell_angle_gamma                97.575(4)
_cell_formula_units_Z            1
_cell_length_a                   9.6591(5)
_cell_length_b                   9.7142(5)
_cell_length_c                   11.5382(7)
_cell_measurement_reflns_used    3294
_cell_measurement_temperature    185.00(10)
_cell_measurement_theta_max      73.2870
_cell_measurement_theta_min      4.1530
_cell_volume                     987.71(10)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      185.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5594
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.9980
_diffrn_measured_fraction_theta_max 0.9679
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_sigmaI/netI    0.0506
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6530
_diffrn_reflns_theta_full        66.9682
_diffrn_reflns_theta_max         73.5282
_diffrn_reflns_theta_min         4.1631
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59794
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             441
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.326
_refine_diff_density_min         -1.142
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         3832
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.135
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0537
_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)+(0.0642P)²+1.2841P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1422
_refine_ls_wR_factor_ref         0.1471
_reflns_number_gt                3423
_reflns_number_total             3832
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt03135d2.cif
_cod_data_source_block           compound_1
_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_cell_volume        987.70(9)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7036474
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 0.02671(19) Uani 1 2 d S
S1 S 0.00249(7) 0.64843(9) 0.85965(7) 0.0202(2) Uani 1 1 d .
O1W O 0.2938(2) 0.5284(3) 1.0298(2) 0.0217(5) Uani 1 1 d .
H1WA H 0.2452 0.5350 0.9778 0.033 Uiso 1 1 d R
H1WB H 0.2530 0.5215 1.0833 0.033 Uiso 1 1 d R
O1 O -0.1436(2) 0.5757(3) 0.8143(2) 0.0298(6) Uani 1 1 d .
O2 O 0.0913(3) 0.5390(3) 0.8634(3) 0.0341(6) Uani 1 1 d .
O2W O 0.9537(3) 0.2210(4) 0.7705(3) 0.0507(8) Uani 1 1 d .
H2WA H 0.9672 0.2965 0.7831 0.076 Uiso 1 1 d R
H2WB H 0.9483 0.2175 0.8377 0.076 Uiso 1 1 d R
O3 O 0.0198(3) 0.7785(3) 0.9761(2) 0.0396(6) Uani 1 1 d .
N1 N 0.5365(3) 0.7019(3) 0.9564(2) 0.0167(5) Uani 1 1 d .
N2 N 0.5673(3) 0.6151(3) 0.2035(2) 0.0175(5) Uani 1 1 d .
C1 C 0.4335(3) 0.7294(4) 0.8861(3) 0.0209(6) Uani 1 1 d .
H1A H 0.3443 0.6712 0.8700 0.025 Uiso 1 1 calc R
C2 C 0.4527(3) 0.8390(3) 0.8366(3) 0.0200(6) Uani 1 1 d .
H2A H 0.3777 0.8525 0.7881 0.024 Uiso 1 1 calc R
C3 C 0.5843(3) 0.9293(3) 0.8593(3) 0.0182(6) Uani 1 1 d .
C4 C 0.6902(3) 0.9052(3) 0.9349(3) 0.0203(6) Uani 1 1 d .
H4A H 0.7794 0.9646 0.9551 0.024 Uiso 1 1 calc R
C5 C 0.6620(3) 0.7919(3) 0.9802(3) 0.0193(6) Uani 1 1 d .
H5A H 0.7348 0.7775 1.0303 0.023 Uiso 1 1 calc R
C6 C 0.6115(4) 1.0428(3) 0.7995(3) 0.0232(7) Uani 1 1 d .
H6A H 0.7075 1.0972 0.8287 0.028 Uiso 1 1 calc R
H6B H 0.5482 1.1147 0.8253 0.028 Uiso 1 1 calc R
C7 C 0.5898(4) 0.9669(4) 0.6557(3) 0.0245(7) Uani 1 1 d .
H7A H 0.4911 0.9220 0.6265 0.029 Uiso 1 1 calc R
H7B H 0.6123 1.0428 0.6210 0.029 Uiso 1 1 calc R
C8 C 0.6799(3) 0.8460(4) 0.6065(3) 0.0272(7) Uani 1 1 d .
H8A H 0.7788 0.8923 0.6271 0.033 Uiso 1 1 calc R
H8B H 0.6652 0.7755 0.6477 0.033 Uiso 1 1 calc R
C9 C 0.6445(3) 0.7624(4) 0.4664(3) 0.0220(6) Uani 1 1 d .
C10 C 0.5134(4) 0.6722(5) 0.4135(3) 0.0320(8) Uani 1 1 d .
H10A H 0.4485 0.6591 0.4654 0.038 Uiso 1 1 calc R
C11 C 0.4788(4) 0.6018(4) 0.2842(3) 0.0309(8) Uani 1 1 d .
H11A H 0.3902 0.5424 0.2516 0.037 Uiso 1 1 calc R
C12 C 0.6956(3) 0.6975(4) 0.2547(3) 0.0208(6) Uani 1 1 d .
H12A H 0.7601 0.7058 0.2011 0.025 Uiso 1 1 calc R
C13 C 0.7371(3) 0.7709(4) 0.3834(3) 0.0227(6) Uani 1 1 d .
H13A H 0.8278 0.8261 0.4140 0.027 Uiso 1 1 calc R
C14 C 0.0599(3) 0.7130(4) 0.7439(3) 0.0253(7) Uani 1 1 d .
C15 C 0.0474(4) 0.8579(4) 0.7547(4) 0.0333(8) Uani 1 1 d .
H15A H 0.0134 0.9222 0.8239 0.040 Uiso 1 1 calc R
C16 C 0.0868(4) 0.9052(6) 0.6600(5) 0.0472(11) Uani 1 1 d .
H16A H 0.0797 1.0022 0.6662 0.057 Uiso 1 1 calc R
C17 C 0.1359(4) 0.8105(6) 0.5580(4) 0.0490(12) Uani 1 1 d .
H17A H 0.1605 0.8429 0.4948 0.059 Uiso 1 1 calc R
C18 C 0.1491(4) 0.6666(6) 0.5481(4) 0.0446(11) Uani 1 1 d .
H18A H 0.1835 0.6030 0.4789 0.054 Uiso 1 1 calc R
C19 C 0.1110(4) 0.6173(5) 0.6418(3) 0.0332(8) Uani 1 1 d .
H19A H 0.1198 0.5208 0.6357 0.040 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
O1W Co1 O1W 180.000(1) . 2_667
O1W Co1 N1 91.52(9) . .
O1W Co1 N1 88.48(9) 2_667 .
O1W Co1 N1 88.48(9) . 2_667
O1W Co1 N1 91.52(9) 2_667 2_667
N1 Co1 N1 180.0 . 2_667
O1W Co1 N2 91.00(9) . 2_666
O1W Co1 N2 89.00(9) 2_667 2_666
N1 Co1 N2 83.93(9) . 2_666
N1 Co1 N2 96.07(9) 2_667 2_666
O1W Co1 N2 89.00(9) . 1_556
O1W Co1 N2 91.00(9) 2_667 1_556
N1 Co1 N2 96.07(9) . 1_556
N1 Co1 N2 83.93(9) 2_667 1_556
N2 Co1 N2 180.000(1) 2_666 1_556
O3 S1 O1 113.12(16) . .
O3 S1 O2 113.77(17) . .
O1 S1 O2 110.75(16) . .
O3 S1 C14 107.01(17) . .
O1 S1 C14 106.19(14) . .
O2 S1 C14 105.31(16) . .
Co1 O1W H1WA 118.3 . .
Co1 O1W H1WB 129.6 . .
H1WA O1W H1WB 111.5 . .
H2WA O2W H2WB 103.6 . .
C5 N1 C1 115.8(3) . .
C5 N1 Co1 124.3(2) . .
C1 N1 Co1 119.3(2) . .
C12 N2 C11 116.4(3) . .
C12 N2 Co1 123.7(2) . 1_554
C11 N2 Co1 119.9(2) . 1_554
N1 C1 C2 123.8(3) . .
N1 C1 H1A 118.1 . .
C2 C1 H1A 118.1 . .
C1 C2 C3 119.9(3) . .
C1 C2 H2A 120.1 . .
C3 C2 H2A 120.1 . .
C4 C3 C2 116.9(3) . .
C4 C3 C6 121.8(3) . .
C2 C3 C6 121.2(3) . .
C5 C4 C3 119.5(3) . .
C5 C4 H4A 120.3 . .
C3 C4 H4A 120.3 . .
N1 C5 C4 124.2(3) . .
N1 C5 H5A 117.9 . .
C4 C5 H5A 117.9 . .
C3 C6 C7 111.4(3) . .
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 . .
C8 C7 C6 113.1(3) . .
C8 C7 H7A 109.0 . .
C6 C7 H7A 109.0 . .
C8 C7 H7B 109.0 . .
C6 C7 H7B 109.0 . .
H7A C7 H7B 107.8 . .
C9 C8 C7 111.7(3) . .
C9 C8 H8A 109.3 . .
C7 C8 H8A 109.3 . .
C9 C8 H8B 109.3 . .
C7 C8 H8B 109.3 . .
H8A C8 H8B 107.9 . .
C13 C9 C10 116.3(3) . .
C13 C9 C8 123.0(3) . .
C10 C9 C8 120.7(3) . .
C11 C10 C9 120.4(3) . .
C11 C10 H10A 119.8 . .
C9 C10 H10A 119.8 . .
N2 C11 C10 123.1(3) . .
N2 C11 H11A 118.4 . .
C10 C11 H11A 118.4 . .
N2 C12 C13 123.4(3) . .
N2 C12 H12A 118.3 . .
C13 C12 H12A 118.3 . .
C9 C13 C12 120.3(3) . .
C9 C13 H13A 119.9 . .
C12 C13 H13A 119.9 . .
C19 C14 C15 120.9(3) . .
C19 C14 S1 119.8(3) . .
C15 C14 S1 119.3(3) . .
C14 C15 C16 118.8(4) . .
C14 C15 H15A 120.6 . .
C16 C15 H15A 120.6 . .
C17 C16 C15 120.6(4) . .
C17 C16 H16A 119.7 . .
C15 C16 H16A 119.7 . .
C16 C17 C18 120.4(4) . .
C16 C17 H17A 119.8 . .
C18 C17 H17A 119.8 . .
C17 C18 C19 120.0(4) . .
C17 C18 H18A 120.0 . .
C19 C18 H18A 120.0 . .
C14 C19 C18 119.4(4) . .
C14 C19 H19A 120.3 . .
C18 C19 H19A 120.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1W 2.086(2) .
Co1 O1W 2.086(2) 2_667
Co1 N1 2.190(3) .
Co1 N1 2.190(3) 2_667
Co1 N2 2.193(2) 2_666
Co1 N2 2.193(2) 1_556
S1 O3 1.445(3) .
S1 O1 1.452(2) .
S1 O2 1.462(3) .
S1 C14 1.769(3) .
O1W H1WA 0.7571 .
O1W H1WB 0.7777 .
O2W H2WA 0.6854 .
O2W H2WB 0.7946 .
N1 C5 1.341(4) .
N1 C1 1.348(4) .
N2 C12 1.340(4) .
N2 C11 1.343(4) .
N2 Co1 2.193(2) 1_554
C1 C2 1.381(4) .
C1 H1A 0.9300 .
C2 C3 1.391(4) .
C2 H2A 0.9300 .
C3 C4 1.389(5) .
C3 C6 1.508(4) .
C4 C5 1.388(4) .
C4 H4A 0.9300 .
C5 H5A 0.9300 .
C6 C7 1.530(4) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 C8 1.524(5) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 C9 1.503(4) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 C13 1.380(4) .
C9 C10 1.389(5) .
C10 C11 1.382(5) .
C10 H10A 0.9300 .
C11 H11A 0.9300 .
C12 C13 1.387(4) .
C12 H12A 0.9300 .
C13 H13A 0.9300 .
C14 C19 1.381(5) .
C14 C15 1.389(5) .
C15 C16 1.394(5) .
C15 H15A 0.9300 .
C16 C17 1.366(7) .
C16 H16A 0.9300 .
C17 C18 1.384(7) .
C17 H17A 0.9300 .
C18 C19 1.390(5) .
C18 H18A 0.9300 .
C19 H19A 0.9300 .
