#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:39:18 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179982 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/76/7027667.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_7027667
loop_
_publ_author_name
'Plater, M. John'
'Foreman, Mark R. St. J.'
'Coronado, Eugenio'
'Gómez-García, Carlos J.'
'Slawin, Alexandra M. Z.'
_publ_section_title
;
 Crystallisation of H3BTC, H3TPO or H2SDA with MII (M = Co,
 Mn or Zn) and 2,2′-bipyridyl: design and control of co-ordination
 architecture, and magnetic properties
 (H3BTC = benzene-1,3,5-tricarboxylic acid,
 H3TPO = tris(4-carboxylphenyl)phosphine oxide,
 H2SDA = cis-stilbene-4,4′-dicarboxylic
 acid) †
;
_journal_issue                   23
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              4209
_journal_paper_doi               10.1039/a905332h
_journal_year                    1999
_chemical_compound_source        -
_chemical_formula_analytical     'C19 H14 Co N2 O7'
_chemical_formula_moiety         'C19 H14 Co N2 O7'
_chemical_formula_structural     'C19 H14 Co N2 O7'
_chemical_formula_sum            'C19 H14 Co N2 O7'
_chemical_formula_weight         441.25
_chemical_melting_point          ?
_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
_cell_angle_alpha                98.5490(10)
_cell_angle_beta                 111.5960(10)
_cell_angle_gamma                104.9210(10)
_cell_formula_units_Z            2
_cell_length_a                   9.5599(5)
_cell_length_b                   10.1135(5)
_cell_length_c                   10.8358(5)
_cell_measurement_reflns_used    105
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      337
_cell_measurement_theta_min      23
_cell_volume                     906.05(8)
_computing_cell_refinement       SMART/SAINT
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       SMART
_diffrn_measurement_method       CCD
_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  0.0345
_diffrn_reflns_av_sigmaI/netI    0.0457
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4373
_diffrn_reflns_theta_max         23.27
_diffrn_reflns_theta_min         2.10
_diffrn_standards_decay_%        -
_diffrn_standards_interval_count -
_diffrn_standards_interval_time  -
_diffrn_standards_number         -
_exptl_absorpt_coefficient_mu    0.994
_exptl_absorpt_correction_T_max  0.58145
_exptl_absorpt_correction_T_min  0.46287
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    -
_exptl_crystal_description       prism
_exptl_crystal_F_000             450
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.233
_refine_diff_density_min         -0.286
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       0.0113(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   0.984
_refine_ls_goodness_of_fit_obs   1.033
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     275
_refine_ls_number_reflns         2546
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.155
_refine_ls_restrained_S_obs      1.032
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_obs          0.0284
_refine_ls_shift/esd_max         -0.021
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0361P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0779
_refine_ls_wR_factor_obs         0.0632
_reflns_number_observed          2138
_reflns_number_total             2596
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            905332hsup1.cif
_cod_data_source_block           8
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '-' was changed to '?' - the value is
undefined or not given.

'_symmetry_cell_setting' value 'Triclinic'
changed to 'triclinic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value '-' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0361P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0361P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7027667
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
Co1 Co 0.59783(4) 0.15624(3) 0.98465(3) 0.02085(14) Uani 1 d .
O10 O 0.7975(2) 0.1086(2) 0.9920(2) 0.0334(4) Uani 1 d D
H10A H 0.8964(22) 0.1047(34) 1.0603(25) 0.075(11) Uiso 1 d D
H10B H 0.8243(36) 0.1446(29) 0.9222(22) 0.061(9) Uiso 1 d D
N1 N 0.7370(3) 0.3543(2) 1.1393(2) 0.0329(5) Uani 1 d .
C2 C 0.8963(3) 0.4022(3) 1.2098(3) 0.0462(8) Uani 1 d .
H2A H 0.9544(3) 0.3522(3) 1.1835(3) 0.055 Uiso 1 calc R
C3 C 0.9777(5) 0.5216(4) 1.3190(3) 0.0679(11) Uani 1 d .
H3A H 1.0887(5) 0.5528(4) 1.3644(3) 0.081 Uiso 1 calc R
C4 C 0.8938(6) 0.5930(4) 1.3595(4) 0.0829(14) Uani 1 d .
H4A H 0.9469(6) 0.6734(4) 1.4343(4) 0.100 Uiso 1 calc R
C5 C 0.7290(5) 0.5469(4) 1.2900(4) 0.0709(11) Uani 1 d .
H5A H 0.6704(5) 0.5954(4) 1.3175(4) 0.085 Uiso 1 calc R
C6 C 0.6518(4) 0.4259(3) 1.1773(3) 0.0385(7) Uani 1 d .
C7 C 0.4785(4) 0.3692(3) 1.0920(3) 0.0374(7) Uani 1 d .
C8 C 0.3721(5) 0.4349(3) 1.1068(4) 0.0594(10) Uani 1 d .
H8A H 0.4091(5) 0.5190(3) 1.1756(4) 0.071 Uiso 1 calc R
C9 C 0.2124(5) 0.3753(4) 1.0196(5) 0.0716(12) Uani 1 d .
H9A H 0.1405(5) 0.4185(4) 1.0287(5) 0.086 Uiso 1 calc R
C10 C 0.1600(4) 0.2516(4) 0.9191(4) 0.0640(10) Uani 1 d .
H10C H 0.0521(4) 0.2092(4) 0.8593(4) 0.077 Uiso 1 calc R
C11 C 0.2697(3) 0.1916(3) 0.9083(3) 0.0424(7) Uani 1 d .
H11A H 0.2338(3) 0.1082(3) 0.8391(3) 0.051 Uiso 1 calc R
N12 N 0.4248(2) 0.2467(2) 0.9919(2) 0.0302(5) Uani 1 d .
C13 C 0.5712(3) 0.1885(2) 0.5820(2) 0.0199(5) Uani 1 d .
C14 C 0.4124(3) 0.1797(2) 0.5204(2) 0.0222(5) Uani 1 d .
H14A H 0.3582(3) 0.1911(2) 0.5748(2) 0.027 Uiso 1 calc R
C15 C 0.3334(3) 0.1542(2) 0.3787(2) 0.0221(5) Uani 1 d .
C16 C 0.4132(3) 0.1348(2) 0.2963(2) 0.0219(6) Uani 1 d .
H16A H 0.3610(3) 0.1192(2) 0.2014(2) 0.026 Uiso 1 calc R
C17 C 0.5702(3) 0.1389(2) 0.3559(2) 0.0188(5) Uani 1 d .
C18 C 0.6491(3) 0.1675(2) 0.4981(2) 0.0202(5) Uani 1 d .
H18A H 0.7554(3) 0.1727(2) 0.5380(2) 0.024 Uiso 1 calc R
C19 C 0.6537(3) 0.2076(2) 0.7347(2) 0.0232(6) Uani 1 d .
O1 O 0.5690(2) 0.2090(2) 0.8012(2) 0.0270(4) Uani 1 d .
O2 O 0.7969(2) 0.2164(2) 0.7850(2) 0.0435(5) Uani 1 d .
C20 C 0.1618(3) 0.1402(3) 0.3108(3) 0.0296(6) Uani 1 d .
O3 O 0.0939(2) 0.1425(3) 0.3965(2) 0.0641(7) Uani 1 d D
H3O H -0.0181(16) 0.1373(39) 0.3586(35) 0.097(13) Uiso 1 d D
O4 O 0.0892(2) 0.1243(3) 0.1901(2) 0.0555(6) Uani 1 d .
C21 C 0.6556(3) 0.1069(2) 0.2682(2) 0.0221(6) Uani 1 d .
O5 O 0.5713(2) 0.0544(2) 0.13721(14) 0.0227(4) Uani 1 d .
O6 O 0.8013(2) 0.1332(2) 0.3261(2) 0.0404(5) Uani 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'
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
O10 Co1 O1 89.75(7) . .
O10 Co1 N12 168.67(8) . .
O1 Co1 N12 88.13(7) . .
O10 Co1 O5 95.30(7) . 1_556
O1 Co1 O5 164.53(6) . 1_556
N12 Co1 O5 89.63(7) . 1_556
O10 Co1 N1 93.01(8) . .
O1 Co1 N1 103.92(7) . .
N12 Co1 N1 76.73(8) . .
O5 Co1 N1 90.44(7) 1_556 .
O10 Co1 O5 95.30(7) . 2_656
O1 Co1 O5 87.93(6) . 2_656
N12 Co1 O5 95.74(7) . 2_656
O5 Co1 O5 77.06(6) 1_556 2_656
N1 Co1 O5 165.57(7) . 2_656
C2 N1 C6 118.8(2) . .
C2 N1 Co1 125.5(2) . .
C6 N1 Co1 115.2(2) . .
N1 C2 C3 123.0(3) . .
C4 C3 C2 118.7(4) . .
C3 C4 C5 120.1(3) . .
C4 C5 C6 118.9(4) . .
N1 C6 C5 120.3(3) . .
N1 C6 C7 115.5(2) . .
C5 C6 C7 124.2(3) . .
N12 C7 C8 120.3(3) . .
N12 C7 C6 115.6(2) . .
C8 C7 C6 124.1(3) . .
C9 C8 C7 119.8(3) . .
C10 C9 C8 119.3(3) . .
C9 C10 C11 118.7(3) . .
N12 C11 C10 123.2(3) . .
C11 N12 C7 118.8(2) . .
C11 N12 Co1 125.0(2) . .
C7 N12 Co1 116.2(2) . .
C14 C13 C18 118.7(2) . .
C14 C13 C19 120.7(2) . .
C18 C13 C19 120.5(2) . .
C15 C14 C13 120.8(2) . .
C14 C15 C16 119.8(2) . .
C14 C15 C20 121.4(2) . .
C16 C15 C20 118.7(2) . .
C17 C16 C15 120.0(2) . .
C16 C17 C18 119.7(2) . .
C16 C17 C21 121.1(2) . .
C18 C17 C21 119.2(2) . .
C17 C18 C13 121.0(2) . .
O2 C19 O1 125.3(2) . .
O2 C19 C13 118.1(2) . .
O1 C19 C13 116.6(2) . .
C19 O1 Co1 129.2(2) . .
O4 C20 O3 122.2(2) . .
O4 C20 C15 124.5(2) . .
O3 C20 C15 113.3(2) . .
O6 C21 O5 124.0(2) . .
O6 C21 C17 118.2(2) . .
O5 C21 C17 117.8(2) . .
C21 O5 Co1 124.97(14) . 1_554
C21 O5 Co1 131.53(14) . 2_656
Co1 O5 Co1 102.94(6) 1_554 2_656
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O10 2.062(2) .
Co1 O1 2.074(2) .
Co1 N12 2.106(2) .
Co1 O5 2.1301(15) 1_556
Co1 N1 2.140(2) .
Co1 O5 2.171(2) 2_656
N1 C2 1.339(4) .
N1 C6 1.349(3) .
C2 C3 1.370(4) .
C3 C4 1.349(5) .
C4 C5 1.382(6) .
C5 C6 1.400(4) .
C6 C7 1.468(4) .
C7 N12 1.356(3) .
C7 C8 1.392(4) .
C8 C9 1.372(5) .
C9 C10 1.369(5) .
C10 C11 1.371(4) .
C11 N12 1.328(3) .
C13 C14 1.388(3) .
C13 C18 1.395(3) .
C13 C19 1.505(3) .
C14 C15 1.387(3) .
C15 C16 1.394(3) .
C15 C20 1.487(3) .
C16 C17 1.385(3) .
C17 C18 1.388(3) .
C17 C21 1.513(3) .
C19 O2 1.246(3) .
C19 O1 1.267(3) .
C20 O4 1.196(3) .
C20 O3 1.314(3) .
C21 O6 1.234(3) .
C21 O5 1.288(3) .
O5 Co1 2.1301(15) 1_554
O5 Co1 2.1715(15) 2_656
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O10 Co1 N1 C2 -4.6(2) . .
O1 Co1 N1 C2 -95.1(2) . .
N12 Co1 N1 C2 -179.7(2) . .
O5 Co1 N1 C2 90.8(2) 1_556 .
O5 Co1 N1 C2 120.5(3) 2_656 .
O10 Co1 N1 C6 -176.4(2) . .
O1 Co1 N1 C6 93.1(2) . .
N12 Co1 N1 C6 8.4(2) . .
O5 Co1 N1 C6 -81.1(2) 1_556 .
O5 Co1 N1 C6 -51.3(4) 2_656 .
C6 N1 C2 C3 -0.4(4) . .
Co1 N1 C2 C3 -171.9(2) . .
N1 C2 C3 C4 1.3(5) . .
C2 C3 C4 C5 -1.0(6) . .
C3 C4 C5 C6 -0.3(6) . .
C2 N1 C6 C5 -0.9(4) . .
Co1 N1 C6 C5 171.5(2) . .
C2 N1 C6 C7 178.1(2) . .
Co1 N1 C6 C7 -9.5(3) . .
C4 C5 C6 N1 1.2(5) . .
C4 C5 C6 C7 -177.7(3) . .
N1 C6 C7 N12 4.4(3) . .
C5 C6 C7 N12 -176.7(3) . .
N1 C6 C7 C8 -174.0(3) . .
C5 C6 C7 C8 4.9(5) . .
N12 C7 C8 C9 0.0(4) . .
C6 C7 C8 C9 178.4(3) . .
C7 C8 C9 C10 0.0(5) . .
C8 C9 C10 C11 -0.4(5) . .
C9 C10 C11 N12 0.8(5) . .
C10 C11 N12 C7 -0.8(4) . .
C10 C11 N12 Co1 177.9(2) . .
C8 C7 N12 C11 0.3(4) . .
C6 C7 N12 C11 -178.1(2) . .
C8 C7 N12 Co1 -178.5(2) . .
C6 C7 N12 Co1 3.1(3) . .
O10 Co1 N12 C11 149.8(3) . .
O1 Co1 N12 C11 70.5(2) . .
O5 Co1 N12 C11 -94.2(2) 1_556 .
N1 Co1 N12 C11 175.2(2) . .
O5 Co1 N12 C11 -17.3(2) 2_656 .
O10 Co1 N12 C7 -31.5(5) . .
O1 Co1 N12 C7 -110.8(2) . .
O5 Co1 N12 C7 84.5(2) 1_556 .
N1 Co1 N12 C7 -6.0(2) . .
O5 Co1 N12 C7 161.5(2) 2_656 .
C18 C13 C14 C15 -1.6(3) . .
C19 C13 C14 C15 -176.4(2) . .
C13 C14 C15 C16 1.0(4) . .
C13 C14 C15 C20 178.1(2) . .
C14 C15 C16 C17 1.0(3) . .
C20 C15 C16 C17 -176.2(2) . .
C15 C16 C17 C18 -2.3(3) . .
C15 C16 C17 C21 175.1(2) . .
C16 C17 C18 C13 1.7(3) . .
C21 C17 C18 C13 -175.8(2) . .
C14 C13 C18 C17 0.3(3) . .
C19 C13 C18 C17 175.0(2) . .
C14 C13 C19 O2 -179.2(2) . .
C18 C13 C19 O2 6.1(3) . .
C14 C13 C19 O1 2.9(3) . .
C18 C13 C19 O1 -171.8(2) . .
O2 C19 O1 Co1 -23.6(4) . .
C13 C19 O1 Co1 154.1(2) . .
O10 Co1 O1 C19 -0.6(2) . .
N12 Co1 O1 C19 168.3(2) . .
O5 Co1 O1 C19 -109.9(3) 1_556 .
N1 Co1 O1 C19 92.5(2) . .
O5 Co1 O1 C19 -95.9(2) 2_656 .
C14 C15 C20 O4 176.6(3) . .
C16 C15 C20 O4 -6.2(4) . .
C14 C15 C20 O3 -5.4(4) . .
C16 C15 C20 O3 171.8(2) . .
C16 C17 C21 O6 169.0(2) . .
C18 C17 C21 O6 -13.5(3) . .
C16 C17 C21 O5 -10.6(3) . .
C18 C17 C21 O5 166.9(2) . .
O6 C21 O5 Co1 -63.2(3) . 1_554
C17 C21 O5 Co1 116.4(2) . 1_554
O6 C21 O5 Co1 106.7(2) . 2_656
C17 C21 O5 Co1 -73.7(3) . 2_656
