#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:14:47 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179745 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/41/7004110.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_7004110
loop_
_publ_author_name
'Lin, Zhuojia'
'Li, Yang'
'Slawin, Alexandra M. Z.'
'Morris, Russell E.'
_publ_section_title
;
 Hydrogen-bond-directing effect in the ionothermal synthesis of metal
 coordination polymers
;
_journal_issue                   30
_journal_name_full               'Dalton Transactions'
_journal_page_first              3989
_journal_page_last               3994
_journal_paper_doi               10.1039/b802892c
_journal_year                    2008
_chemical_formula_sum            'C18 H18 Co N4 O6'
_chemical_formula_weight         445.29
_chemical_name_systematic
;
?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 116.458(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.6770(14)
_cell_length_b                   16.387(2)
_cell_length_c                   8.2916(15)
_cell_measurement_reflns_used    3223
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      28.2238
_cell_measurement_theta_min      2.4857
_cell_volume                     933.9(3)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_method       dtprofit.ref
_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  0.0344
_diffrn_reflns_av_sigmaI/netI    0.1056
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            6330
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.49
_exptl_absorpt_coefficient_mu    0.964
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            PURPLE
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             458
_exptl_crystal_size_max          0.1500
_exptl_crystal_size_mid          0.1000
_exptl_crystal_size_min          0.1000
_refine_diff_density_max         0.899
_refine_diff_density_min         -0.571
_refine_diff_density_rms         0.086
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.02(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         3363
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0470
_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)+(0.0339P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0860
_refine_ls_wR_factor_ref         0.0967
_reflns_number_gt                2728
_reflns_number_total             3363
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b802892c.txt
_cod_data_source_block           candy80
_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.

'_exptl_absorpt_correction_type' value 'None' changed to
'none' 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 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        933.8(3)
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               7004110
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.76451(8) 0.45055(4) 0.86683(8) 0.02211(18) Uani 1 1 d . . .
O2 O 0.5821(5) 0.36525(17) 0.6870(4) 0.0285(8) Uani 1 1 d . . .
O1 O 0.6776(5) 0.3310(2) 0.9698(5) 0.0309(9) Uani 1 1 d . . .
C3 C 0.3156(7) 0.1340(3) 0.5170(6) 0.0213(11) Uani 1 1 d . . .
C7 C 0.5875(7) 0.3146(3) 0.8035(7) 0.0268(12) Uani 1 1 d . . .
C2 C 0.4021(7) 0.2106(2) 0.5678(7) 0.0228(11) Uani 1 1 d . . .
H2A H 0.4003 0.2467 0.4805 0.027 Uiso 1 1 calc R . .
C1 C 0.4907(6) 0.2333(2) 0.7481(6) 0.0189(10) Uani 1 1 d . . .
C4 C 0.3094(7) 0.0833(3) 0.6481(6) 0.0217(11) Uani 1 1 d . . .
H4A H 0.2450 0.0335 0.6141 0.026 Uiso 1 1 calc R . .
C6 C 0.4899(7) 0.1800(2) 0.8775(7) 0.0216(11) Uani 1 1 d . . .
H6A H 0.5526 0.1947 0.9984 0.026 Uiso 1 1 calc R . .
N1 N 1.0382(6) 0.4029(2) 0.9683(5) 0.0263(10) Uani 1 1 d . . .
N2 N 1.3488(6) 0.3852(3) 1.0300(6) 0.0428(12) Uani 1 1 d . . .
H2B H 1.4622 0.3929 1.0357 0.051 Uiso 1 1 calc R . .
C10 C 1.1092(8) 0.3344(3) 1.0727(7) 0.0343(13) Uani 1 1 d . . .
H10A H 1.0378 0.3014 1.1128 0.041 Uiso 1 1 calc R . .
C12 C 1.1893(7) 0.4325(3) 0.9432(7) 0.0320(13) Uani 1 1 d . . .
H12A H 1.1841 0.4787 0.8760 0.038 Uiso 1 1 calc R . .
C11 C 1.2924(8) 0.3216(3) 1.1083(7) 0.0344(13) Uani 1 1 d . . .
H11A H 1.3698 0.2783 1.1736 0.041 Uiso 1 1 calc R . .
C1S C 0.7513(8) 0.0137(3) 0.6230(8) 0.0403(15) Uani 1 1 d . . .
H1SA H 0.6792 -0.0065 0.5025 0.060 Uiso 1 1 calc R . .
H1SB H 0.6695 0.0135 0.6832 0.060 Uiso 1 1 calc R . .
H1SC H 0.8622 -0.0207 0.6874 0.060 Uiso 1 1 calc R . .
C2S C 0.7838(8) 0.1392(3) 0.4698(7) 0.0325(12) Uani 1 1 d . . .
H2SA H 0.7116 0.1207 0.3526 0.039 Uiso 1 1 calc R . .
N2S N 0.8704(7) 0.2117(2) 0.5167(6) 0.0351(11) Uani 1 1 d . . .
C3S C 0.9260(8) 0.1461(3) 0.7618(7) 0.0341(13) Uani 1 1 d . . .
H3SA H 0.9698 0.1317 0.8821 0.041 Uiso 1 1 calc R . .
N1S N 0.8176(6) 0.0983(2) 0.6170(6) 0.0311(10) Uani 1 1 d . . .
C4S C 0.9584(8) 0.2169(3) 0.7010(7) 0.0361(13) Uani 1 1 d . . .
H4SA H 1.0272 0.2613 0.7700 0.043 Uiso 1 1 calc R . .
C5 C 0.3967(6) 0.1048(3) 0.8289(6) 0.0197(10) Uani 1 1 d . . .
C9 C 0.3855(7) 0.0499(3) 0.9689(7) 0.0240(11) Uani 1 1 d . . .
O6 O 0.5190(5) 0.0502(2) 1.1268(5) 0.0323(9) Uani 1 1 d . . .
O5 O 0.2367(5) 0.00415(17) 0.9179(4) 0.0270(8) Uani 1 1 d . . .
C8 C 0.2347(7) 0.1050(3) 0.3245(7) 0.0293(12) Uani 1 1 d . . .
O4 O 0.2102(5) 0.02791(18) 0.3026(4) 0.0296(8) Uani 1 1 d . . .
O3 O 0.2033(7) 0.1555(2) 0.2042(5) 0.0560(13) Uani 1 1 d . . .
C5S C 0.8799(10) 0.2725(3) 0.3889(8) 0.0513(17) Uani 1 1 d . . .
H5SA H 1.0043 0.2672 0.3860 0.062 Uiso 1 1 calc R . .
H5SB H 0.7789 0.2602 0.2692 0.062 Uiso 1 1 calc R . .
C6S C 0.8571(12) 0.3556(3) 0.4321(9) 0.075(2) Uani 1 1 d . . .
H6SA H 0.8656 0.3914 0.3443 0.112 Uiso 1 1 calc R . .
H6SB H 0.9580 0.3688 0.5494 0.112 Uiso 1 1 calc R . .
H6SC H 0.7325 0.3619 0.4314 0.112 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'
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
_geom_angle_publ_flag
O4 Co1 O5 113.41(13) 2_656 2_657 ?
O4 Co1 N1 97.49(15) 2_656 . ?
O5 Co1 N1 102.37(14) 2_657 . ?
O4 Co1 O2 99.87(13) 2_656 . ?
O5 Co1 O2 132.19(13) 2_657 . ?
N1 Co1 O2 106.32(14) . . ?
O4 Co1 O1 158.79(13) 2_656 . ?
O5 Co1 O1 85.79(12) 2_657 . ?
N1 Co1 O1 86.44(14) . . ?
O2 Co1 O1 59.18(12) . . ?
C7 O2 Co1 96.4(3) . . ?
C7 O1 Co1 83.5(3) . . ?
C4 C3 C2 118.7(4) . . ?
C4 C3 C8 120.0(4) . . ?
C2 C3 C8 121.2(4) . . ?
O2 C7 O1 120.8(4) . . ?
O2 C7 C1 120.6(5) . . ?
O1 C7 C1 118.6(4) . . ?
C1 C2 C3 120.3(4) . . ?
C6 C1 C2 119.7(4) . . ?
C6 C1 C7 119.8(4) . . ?
C2 C1 C7 120.5(4) . . ?
C3 C4 C5 121.8(4) . . ?
C1 C6 C5 120.9(4) . . ?
C12 N1 C10 105.2(4) . . ?
C12 N1 Co1 126.5(3) . . ?
C10 N1 Co1 128.3(3) . . ?
C12 N2 C11 106.3(4) . . ?
C11 C10 N1 110.8(5) . . ?
N2 C12 N1 110.3(4) . . ?
C10 C11 N2 107.4(4) . . ?
N1S C2S N2S 108.5(5) . . ?
C2S N2S C4S 108.4(4) . . ?
C2S N2S C5S 124.7(5) . . ?
C4S N2S C5S 126.7(5) . . ?
C4S C3S N1S 108.1(5) . . ?
C2S N1S C3S 108.4(4) . . ?
C2S N1S C1S 125.4(4) . . ?
C3S N1S C1S 126.2(4) . . ?
C3S C4S N2S 106.5(5) . . ?
C4 C5 C6 118.5(4) . . ?
C4 C5 C9 121.1(4) . . ?
C6 C5 C9 120.4(4) . . ?
O6 C9 O5 123.1(4) . . ?
O6 C9 C5 120.2(4) . . ?
O5 C9 C5 116.7(4) . . ?
C9 O5 Co1 108.9(3) . 2_647 ?
O3 C8 O4 125.7(5) . . ?
O3 C8 C3 119.0(4) . . ?
O4 C8 C3 115.2(4) . . ?
C8 O4 Co1 133.2(3) . 2_646 ?
C6S C5S N2S 114.2(5) . . ?
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 O4 1.965(3) 2_656 ?
Co1 O5 1.993(3) 2_657 ?
Co1 N1 2.038(4) . ?
Co1 O2 2.068(3) . ?
Co1 O1 2.350(3) . ?
O2 C7 1.260(5) . ?
O1 C7 1.265(6) . ?
C3 C4 1.386(6) . ?
C3 C2 1.396(6) . ?
C3 C8 1.508(6) . ?
C7 C1 1.495(6) . ?
C2 C1 1.389(6) . ?
C1 C6 1.385(6) . ?
C4 C5 1.387(6) . ?
C6 C5 1.391(6) . ?
N1 C12 1.357(6) . ?
N1 C10 1.374(6) . ?
N2 C12 1.354(6) . ?
N2 C11 1.395(7) . ?
C10 C11 1.319(7) . ?
C1S N1S 1.486(6) . ?
C2S N1S 1.313(6) . ?
C2S N2S 1.331(6) . ?
N2S C4S 1.371(6) . ?
N2S C5S 1.480(7) . ?
C3S C4S 1.333(7) . ?
C3S N1S 1.362(6) . ?
C5 C9 1.502(6) . ?
C9 O6 1.253(5) . ?
C9 O5 1.271(5) . ?
O5 Co1 1.993(3) 2_647 ?
C8 O3 1.234(5) . ?
C8 O4 1.279(5) . ?
O4 Co1 1.965(3) 2_646 ?
C5S C6S 1.437(7) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2B O1 0.86 2.21 2.921(6) 140.5 1_655
