#------------------------------------------------------------------------------
#$Date: 2016-02-14 05:40:26 +0100 (dom 14 de feb de 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/78/7207822.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_7207822
loop_
_publ_author_name
'Constable, Edwin C.'
'Housecroft, Catherine E.'
'Neuburger, Markus'
'Vujovic, Srboljub'
'Zampese, Jennifer A.'
'Zhang, Guoqi'
_publ_section_title
;
 Cobalt(ii) coordination polymers with 4′-substituted
 4,2′:6′,4′′- and
 3,2′:6′,3′′-terpyridines: engineering a
 switch from planar to undulating chains and sheets
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              3554
_journal_paper_doi               10.1039/c2ce06609b
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         '2(C44 H30 Co N8 S2), 5(H2 O)'
_chemical_formula_sum            'C88 H70 Co2 N16 O5 S4'
_chemical_formula_weight         1677.72
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 116.118(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   24.608(2)
_cell_length_b                   10.6168(10)
_cell_length_c                   17.7748(16)
_cell_measurement_reflns_used    42276
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      65.85
_cell_measurement_theta_min      5.10
_cell_volume                     4169.6(7)
_computing_cell_refinement       'Stoe IPDS'
_computing_data_collection       'Stoe IPDS'
_computing_data_reduction        'Stoe IPDS'
_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      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       '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  0.0647
_diffrn_reflns_av_sigmaI/netI    0.0202
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            45214
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.66
_exptl_absorpt_coefficient_mu    0.560
_exptl_absorpt_correction_T_max  0.9461
_exptl_absorpt_correction_T_min  0.9158
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing 1951)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1716
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.789
_refine_diff_density_min         -0.580
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         3715
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.120
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0581
_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)+(0.0761P)²+13.7151P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1598
_refine_ls_wR_factor_ref         0.1612
_reflns_number_gt                3582
_reflns_number_total             3715
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce06609b.txt
_cod_data_source_block           gq234moved
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        4169.7(6)
_cod_original_sg_symbol_Hall     -C2yc
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7207822
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 1.0000 0.0000 0.5000 0.0304(2) Uani 1 2 d S . .
N1 N 0.92967(11) 0.1279(3) 0.49767(18) 0.0362(6) Uani 1 1 d . . .
N2 N 0.74009(11) 0.3794(2) 0.40370(17) 0.0324(6) Uani 1 1 d . . .
N3 N 0.55590(11) 0.4671(3) 0.13756(17) 0.0316(6) Uani 1 1 d . . .
C1 C 0.94206(19) 0.2333(5) 0.5403(4) 0.091(2) Uani 1 1 d . . .
H1A H 0.9833 0.2517 0.5755 0.109 Uiso 1 1 calc R . .
C2 C 0.89895(19) 0.3195(5) 0.5372(4) 0.091(2) Uani 1 1 d . . .
H2A H 0.9109 0.3939 0.5703 0.110 Uiso 1 1 calc R . .
C3 C 0.83866(14) 0.2972(3) 0.4862(2) 0.0346(7) Uani 1 1 d . . .
C4 C 0.82610(14) 0.1888(3) 0.4405(2) 0.0343(7) Uani 1 1 d . . .
H4A H 0.7854 0.1696 0.4028 0.041 Uiso 1 1 calc R . .
C5 C 0.87156(14) 0.1071(3) 0.4482(2) 0.0348(7) Uani 1 1 d . . .
H5A H 0.8608 0.0315 0.4163 0.042 Uiso 1 1 calc R . .
C6 C 0.78929(13) 0.3861(3) 0.4773(2) 0.0335(7) Uani 1 1 d . . .
C7 C 0.79452(14) 0.4690(3) 0.5397(2) 0.0350(7) Uani 1 1 d . . .
H7A H 0.8306 0.4711 0.5907 0.042 Uiso 1 1 calc R . .
C8 C 0.74672(14) 0.5500(3) 0.5281(2) 0.0325(7) Uani 1 1 d . . .
C9 C 0.69619(14) 0.5434(3) 0.4509(2) 0.0332(7) Uani 1 1 d . . .
H9A H 0.6625 0.5967 0.4395 0.040 Uiso 1 1 calc R . .
C10 C 0.69484(13) 0.4602(3) 0.3909(2) 0.0314(7) Uani 1 1 d . . .
C11 C 0.59765(16) 0.3764(3) 0.1662(2) 0.0430(8) Uani 1 1 d . . .
H11A H 0.5972 0.3136 0.1279 0.052 Uiso 1 1 calc R . .
C12 C 0.64101(16) 0.3686(3) 0.2473(2) 0.0430(8) Uani 1 1 d . . .
H12A H 0.6692 0.3010 0.2641 0.052 Uiso 1 1 calc R . .
C13 C 0.64386(13) 0.4585(3) 0.3048(2) 0.0309(7) Uani 1 1 d . . .
C14 C 0.59970(17) 0.5495(4) 0.2767(2) 0.0483(9) Uani 1 1 d . . .
H14A H 0.5984 0.6118 0.3142 0.058 Uiso 1 1 calc R . .
C15 C 0.55745(17) 0.5503(4) 0.1946(2) 0.0477(9) Uani 1 1 d . . .
H15A H 0.5274 0.6142 0.1772 0.057 Uiso 1 1 calc R . .
C16 C 0.74983(14) 0.6393(3) 0.5936(2) 0.0354(7) Uani 1 1 d . . .
C17 C 0.79251(19) 0.6264(5) 0.6758(2) 0.0591(12) Uani 1 1 d . . .
H17A H 0.8197 0.5571 0.6913 0.071 Uiso 1 1 calc R . .
C18 C 0.7962(2) 0.7132(6) 0.7360(3) 0.0717(15) Uani 1 1 d . . .
H18A H 0.8264 0.7037 0.7920 0.086 Uiso 1 1 calc R . .
C19 C 0.75662(19) 0.8129(4) 0.7155(2) 0.0527(10) Uani 1 1 d . . .
H19A H 0.7596 0.8728 0.7569 0.063 Uiso 1 1 calc R . .
C20 C 0.71291(18) 0.8248(4) 0.6348(2) 0.0461(9) Uani 1 1 d . . .
H20A H 0.6848 0.8923 0.6203 0.055 Uiso 1 1 calc R . .
C21 C 0.70953(15) 0.7395(3) 0.5746(2) 0.0378(7) Uani 1 1 d . . .
H21A H 0.6790 0.7492 0.5188 0.045 Uiso 1 1 calc R . .
S100 S 1.06783(5) 0.33589(10) 0.38464(7) 0.0533(3) Uani 1 1 d . . .
N100 N 1.04293(12) 0.1504(3) 0.47530(18) 0.0361(6) Uani 1 1 d . . .
C100 C 1.05327(13) 0.2301(3) 0.4392(2) 0.0329(7) Uani 1 1 d . . .
O200 O 0.9276(5) 0.4861(14) 0.8605(13) 0.199(10) Uani 0.50 1 d P A 1
O300 O 0.9397(5) 0.4957(15) 0.7996(14) 0.202(9) Uani 0.50 1 d PD B 2
O400 O 1.0000 0.308(3) 0.7500 0.31(2) Uani 0.50 2 d SPD C 3
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'
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'
O O 0.0106 0.0060 '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
N100 Co1 N100 180.00(16) 5_756 .
N100 Co1 N1 90.53(11) 5_756 .
N100 Co1 N1 89.47(11) . .
N100 Co1 N1 89.47(11) 5_756 5_756
N100 Co1 N1 90.53(11) . 5_756
N1 Co1 N1 180.00(16) . 5_756
N100 Co1 N3 90.82(10) 5_756 8_556
N100 Co1 N3 89.18(10) . 8_556
N1 Co1 N3 91.39(10) . 8_556
N1 Co1 N3 88.61(10) 5_756 8_556
N100 Co1 N3 89.18(10) 5_756 4_645
N100 Co1 N3 90.82(10) . 4_645
N1 Co1 N3 88.61(10) . 4_645
N1 Co1 N3 91.39(10) 5_756 4_645
N3 Co1 N3 180.000(1) 8_556 4_645
C1 N1 C5 115.7(3) . .
C1 N1 Co1 122.6(2) . .
C5 N1 Co1 121.5(2) . .
C6 N2 C10 117.3(3) . .
C15 N3 C11 115.4(3) . .
C15 N3 Co1 121.6(2) . 4_655
C11 N3 Co1 121.9(2) . 4_655
N1 C1 C2 124.3(4) . .
N1 C1 H1A 117.9 . .
C2 C1 H1A 117.9 . .
C3 C2 C1 119.8(4) . .
C3 C2 H2A 120.1 . .
C1 C2 H2A 120.1 . .
C4 C3 C2 115.7(3) . .
C4 C3 C6 120.7(3) . .
C2 C3 C6 123.6(3) . .
C3 C4 C5 120.8(3) . .
C3 C4 H4A 119.6 . .
C5 C4 H4A 119.6 . .
N1 C5 C4 123.6(3) . .
N1 C5 H5A 118.2 . .
C4 C5 H5A 118.2 . .
N2 C6 C7 123.0(3) . .
N2 C6 C3 114.6(3) . .
C7 C6 C3 122.4(3) . .
C6 C7 C8 120.0(3) . .
C6 C7 H7A 120.0 . .
C8 C7 H7A 120.0 . .
C9 C8 C7 116.3(3) . .
C9 C8 C16 121.6(3) . .
C7 C8 C16 122.1(3) . .
C10 C9 C8 120.3(3) . .
C10 C9 H9A 119.9 . .
C8 C9 H9A 119.9 . .
N2 C10 C9 123.0(3) . .
N2 C10 C13 115.2(3) . .
C9 C10 C13 121.8(3) . .
N3 C11 C12 124.0(3) . .
N3 C11 H11A 118.0 . .
C12 C11 H11A 118.0 . .
C11 C12 C13 120.1(3) . .
C11 C12 H12A 120.0 . .
C13 C12 H12A 120.0 . .
C14 C13 C12 116.4(3) . .
C14 C13 C10 122.5(3) . .
C12 C13 C10 121.0(3) . .
C15 C14 C13 120.0(3) . .
C15 C14 H14A 120.0 . .
C13 C14 H14A 120.0 . .
N3 C15 C14 124.1(3) . .
N3 C15 H15A 118.0 . .
C14 C15 H15A 118.0 . .
C17 C16 C21 117.5(3) . .
C17 C16 C8 121.5(3) . .
C21 C16 C8 121.0(3) . .
C16 C17 C18 120.8(4) . .
C16 C17 H17A 119.6 . .
C18 C17 H17A 119.6 . .
C19 C18 C17 120.7(4) . .
C19 C18 H18A 119.6 . .
C17 C18 H18A 119.6 . .
C20 C19 C18 119.1(4) . .
C20 C19 H19A 120.5 . .
C18 C19 H19A 120.5 . .
C19 C20 C21 120.3(4) . .
C19 C20 H20A 119.8 . .
C21 C20 H20A 119.8 . .
C20 C21 C16 121.5(3) . .
C20 C21 H21A 119.3 . .
C16 C21 H21A 119.3 . .
C100 N100 Co1 160.4(2) . .
N100 C100 S100 176.6(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N100 2.065(3) 5_756
Co1 N100 2.065(3) .
Co1 N1 2.186(3) .
Co1 N1 2.186(3) 5_756
Co1 N3 2.243(3) 8_556
Co1 N3 2.243(3) 4_645
N1 C1 1.309(5) .
N1 C5 1.326(4) .
N2 C6 1.337(4) .
N2 C10 1.343(4) .
N3 C15 1.332(5) .
N3 C11 1.334(4) .
N3 Co1 2.243(3) 4_655
C1 C2 1.384(6) .
C1 H1A 0.9500 .
C2 C3 1.377(5) .
C2 H2A 0.9500 .
C3 C4 1.364(5) .
C3 C6 1.490(5) .
C4 C5 1.374(5) .
C4 H4A 0.9500 .
C5 H5A 0.9500 .
C6 C7 1.377(5) .
C7 C8 1.397(5) .
C7 H7A 0.9500 .
C8 C9 1.391(4) .
C8 C16 1.477(5) .
C9 C10 1.373(5) .
C9 H9A 0.9500 .
C10 C13 1.492(4) .
C11 C12 1.368(5) .
C11 H11A 0.9500 .
C12 C13 1.377(5) .
C12 H12A 0.9500 .
C13 C14 1.373(5) .
C14 C15 1.370(5) .
C14 H14A 0.9500 .
C15 H15A 0.9500 .
C16 C17 1.380(5) .
C16 C21 1.391(5) .
C17 C18 1.384(6) .
C17 H17A 0.9500 .
C18 C19 1.375(7) .
C18 H18A 0.9500 .
C19 C20 1.368(6) .
C19 H19A 0.9500 .
C20 C21 1.376(5) .
C20 H20A 0.9500 .
C21 H21A 0.9500 .
S100 C100 1.624(4) .
N100 C100 1.156(4) .
