#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:20:13 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180388 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/57/7205716.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_7205716
loop_
_publ_author_name
'Lee, Chin-Fen'
'Hsu, Shu-Chun'
'Chan, Kai-Chao'
'Nurnabi, Mohammad'
'Lee, Chung-Chou'
'Wu, Jing-Yun'
'Lai, Long-Li'
'Lu, Kuang-Lieh'
_publ_section_title
;
 Self-adaptation of a conformationally flexible yet restricted
 “piperazine-pyrazine” building block toward the design
 of coordination polymers
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              2960
_journal_paper_doi               10.1039/c0ce00703j
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C29 H38 Cl2 Co N14 O2 S2'
_chemical_formula_weight         808.68
_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                 92.5570(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.6393(6)
_cell_length_b                   13.1753(3)
_cell_length_c                   12.3516(3)
_cell_measurement_reflns_used    9980
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.01
_cell_measurement_theta_min      2.42
_cell_volume                     3517.99(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0330
_diffrn_reflns_av_sigmaI/netI    0.0182
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            29790
_diffrn_reflns_theta_full        25.07
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    0.810
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6857
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS, 1996'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1676
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.174
_refine_diff_density_min         -1.559
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3131
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.120
_refine_ls_R_factor_all          0.0705
_refine_ls_R_factor_gt           0.0631
_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)+(0.1262P)²+17.7882P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1964
_refine_ls_wR_factor_ref         0.2066
_reflns_number_gt                2728
_reflns_number_total             3131
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0ce00703j.txt
_cod_data_source_block           cpd2
_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_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7205716
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 0.2500 0.7500 0.0000 0.0176(3) Uani 1 2 d S . .
S1 S 0.33643(5) 0.96009(8) 0.28657(9) 0.0311(3) Uani 1 1 d . . .
N1 N 0.00832(17) 0.6068(3) -0.0067(3) 0.0296(8) Uani 1 1 d . . .
N2 N 0.03930(17) 0.7027(3) 0.1427(3) 0.0306(8) Uani 1 1 d . . .
N3 N 0.15798(16) 0.7245(3) 0.0640(3) 0.0212(7) Uani 1 1 d . . .
N4 N 0.2907(2) 0.3333(3) -0.0164(3) 0.0343(9) Uani 1 1 d . . .
N5 N 0.33239(19) 0.4162(3) 0.1358(3) 0.0349(9) Uani 1 1 d . . .
N6 N 0.28364(15) 0.6004(3) 0.0589(3) 0.0222(7) Uani 1 1 d . . .
N7 N 0.28002(15) 0.8177(2) 0.1463(3) 0.0219(7) Uani 1 1 d . . .
C1 C 0.0234(2) 0.5397(4) -0.0963(3) 0.0309(10) Uani 1 1 d . . .
H1A H 0.0570 0.5691 -0.1352 0.037 Uiso 1 1 calc R . .
H1B H -0.0123 0.5338 -0.1462 0.037 Uiso 1 1 calc R . .
C2 C -0.04210(19) 0.5646(4) 0.0556(4) 0.0315(10) Uani 1 1 d . . .
H2A H -0.0796 0.5600 0.0099 0.038 Uiso 1 1 calc R . .
H2B H -0.0501 0.6086 0.1164 0.038 Uiso 1 1 calc R . .
C3 C 0.05445(19) 0.6591(3) 0.0500(3) 0.0248(9) Uani 1 1 d . . .
C4 C 0.11453(19) 0.6699(3) 0.0115(3) 0.0241(9) Uani 1 1 d . . .
H4 H 0.1241 0.6377 -0.0527 0.029 Uiso 1 1 calc R . .
C5 C 0.1425(2) 0.7680(3) 0.1579(3) 0.0263(9) Uani 1 1 d . . .
H5 H 0.1715 0.8066 0.1976 0.032 Uiso 1 1 calc R . .
C6 C 0.0841(2) 0.7556(3) 0.1951(4) 0.0313(10) Uani 1 1 d . . .
H6 H 0.0751 0.7858 0.2606 0.038 Uiso 1 1 calc R . .
C7 C 0.2357(3) 0.3169(3) -0.0886(4) 0.0371(11) Uani 1 1 d . . .
H7A H 0.2468 0.2766 -0.1505 0.045 Uiso 1 1 calc R . .
H7B H 0.2200 0.3817 -0.1150 0.045 Uiso 1 1 calc R . .
C8 C 0.3140(3) 0.2373(3) 0.0285(4) 0.0379(12) Uani 1 1 d . . .
H8A H 0.3494 0.2503 0.0776 0.045 Uiso 1 1 calc R . .
H8B H 0.3276 0.1944 -0.0297 0.045 Uiso 1 1 calc R . .
C9 C 0.2986(2) 0.4209(3) 0.0423(3) 0.0251(9) Uani 1 1 d . . .
C10 C 0.2746(2) 0.5149(3) 0.0051(3) 0.0237(9) Uani 1 1 d . . .
H10 H 0.2514 0.5165 -0.0601 0.028 Uiso 1 1 calc R . .
C11 C 0.3166(2) 0.5944(3) 0.1541(4) 0.0355(11) Uani 1 1 d . . .
H11 H 0.3234 0.6524 0.1959 0.043 Uiso 1 1 calc R . .
C12 C 0.3402(3) 0.5030(4) 0.1896(4) 0.0410(12) Uani 1 1 d . . .
H12 H 0.3631 0.5017 0.2551 0.049 Uiso 1 1 calc R . .
C13 C 0.30330(18) 0.8762(3) 0.2068(3) 0.0207(8) Uani 1 1 d . . .
C14 C 0.5214(9) 0.4345(16) 0.4657(17) 0.098(6) Uiso 0.50 1 d P . .
Cl1 Cl 0.43867(16) 0.4659(3) 0.4555(3) 0.0611(8) Uiso 0.50 1 d P . .
Cl2 Cl 0.5562(3) 0.5724(5) 0.4819(5) 0.1189(18) Uiso 0.50 1 d P . .
C15 C 0.4353(13) 0.6559(14) 0.378(2) 0.053(5) Uani 0.50 1 d P A 1
O1 O 0.4390(8) 0.7323(11) 0.2971(13) 0.042(4) Uani 0.50 1 d P A 1
C16 C 0.4342(11) 0.6970(17) 0.3467(17) 0.081(15) Uani 0.50 1 d PD B 2
O2 O 0.4617(5) 0.7285(10) 0.2525(13) 0.065(4) Uani 0.50 1 d PD . 2
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'
Cl Cl 0.1484 0.1585 '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
_geom_angle_publ_flag
N7 Co1 N7 180.00(19) 7_565 . ?
N7 Co1 N3 89.67(13) 7_565 . ?
N7 Co1 N3 90.33(13) . . ?
N7 Co1 N3 90.33(13) 7_565 7_565 ?
N7 Co1 N3 89.67(13) . 7_565 ?
N3 Co1 N3 180.00(17) . 7_565 ?
N7 Co1 N6 89.36(13) 7_565 . ?
N7 Co1 N6 90.64(13) . . ?
N3 Co1 N6 92.04(12) . . ?
N3 Co1 N6 87.96(12) 7_565 . ?
N7 Co1 N6 90.64(13) 7_565 7_565 ?
N7 Co1 N6 89.36(13) . 7_565 ?
N3 Co1 N6 87.96(12) . 7_565 ?
N3 Co1 N6 92.04(12) 7_565 7_565 ?
N6 Co1 N6 180.0 . 7_565 ?
C3 N1 C1 120.3(4) . . ?
C3 N1 C2 117.4(3) . . ?
C1 N1 C2 111.2(3) . . ?
C3 N2 C6 116.0(4) . . ?
C4 N3 C5 116.9(4) . . ?
C4 N3 Co1 122.6(3) . . ?
C5 N3 Co1 120.5(3) . . ?
C9 N4 C8 119.7(4) . . ?
C9 N4 C7 121.5(4) . . ?
C8 N4 C7 111.0(4) . . ?
C12 N5 C9 116.3(4) . . ?
C10 N6 C11 116.7(4) . . ?
C10 N6 Co1 123.8(3) . . ?
C11 N6 Co1 119.5(3) . . ?
C13 N7 Co1 160.0(3) . . ?
N1 C1 C2 111.3(4) . 5_565 ?
N1 C2 C1 108.9(4) . 5_565 ?
N2 C3 N1 116.8(4) . . ?
N2 C3 C4 120.7(4) . . ?
N1 C3 C4 122.4(4) . . ?
N3 C4 C3 122.1(4) . . ?
N3 C5 C6 120.3(4) . . ?
N2 C6 C5 123.9(4) . . ?
N4 C7 C8 110.2(4) . 7 ?
N4 C8 C7 110.7(4) . 7 ?
N5 C9 N4 117.8(4) . . ?
N5 C9 C10 120.0(4) . . ?
N4 C9 C10 122.1(4) . . ?
N6 C10 C9 122.8(4) . . ?
N6 C11 C12 120.3(4) . . ?
N5 C12 C11 124.0(4) . . ?
N7 C13 S1 177.7(4) . . ?
Cl1 C14 Cl2 105.4(11) 5_666 5_666 ?
Cl1 C14 Cl1 108.1(11) 5_666 . ?
Cl2 C14 Cl1 29.2(4) 5_666 . ?
Cl1 C14 Cl2 27.8(4) 5_666 . ?
Cl2 C14 Cl2 111.2(11) 5_666 . ?
Cl1 C14 Cl2 99.5(10) . . ?
Cl2 Cl1 C14 84.9(8) 5_666 5_666 ?
Cl2 Cl1 C14 74.9(8) 5_666 . ?
C14 Cl1 C14 71.9(11) 5_666 . ?
Cl1 Cl2 C14 75.8(8) 5_666 5_666 ?
Cl1 Cl2 C14 67.3(8) 5_666 . ?
C14 Cl2 C14 68.8(11) 5_666 . ?
C16 O2 O2 119.7(17) . 2_655 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N7 2.092(3) 7_565 ?
Co1 N7 2.092(3) . ?
Co1 N3 2.201(3) . ?
Co1 N3 2.201(3) 7_565 ?
Co1 N6 2.213(3) . ?
Co1 N6 2.213(3) 7_565 ?
S1 C13 1.626(4) . ?
N1 C3 1.378(5) . ?
N1 C1 1.464(6) . ?
N1 C2 1.472(6) . ?
N2 C3 1.335(6) . ?
N2 C6 1.337(6) . ?
N3 C4 1.330(5) . ?
N3 C5 1.349(5) . ?
N4 C9 1.369(6) . ?
N4 C8 1.462(5) . ?
N4 C7 1.472(6) . ?
N5 C12 1.330(6) . ?
N5 C9 1.341(6) . ?
N6 C10 1.318(5) . ?
N6 C11 1.351(6) . ?
N7 C13 1.171(5) . ?
C1 C2 1.513(7) 5_565 ?
C2 C1 1.513(7) 5_565 ?
C3 C4 1.411(6) . ?
C5 C6 1.374(7) . ?
C7 C8 1.513(8) 7 ?
C8 C7 1.513(8) 7 ?
C9 C10 1.412(6) . ?
C11 C12 1.371(7) . ?
C14 Cl1 1.83(2) 5_666 ?
C14 Cl2 1.83(2) 5_666 ?
C14 Cl1 1.84(2) . ?
C14 Cl2 1.97(2) . ?
Cl1 Cl2 0.925(6) 5_666 ?
Cl1 C14 1.83(2) 5_666 ?
Cl2 Cl1 0.925(7) 5_666 ?
Cl2 C14 1.83(2) 5_666 ?
C15 O1 1.43(2) . ?
C16 O2 1.395(18) . ?
O2 O2 1.66(2) 2_655 ?
