#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:39:18 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179982 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/76/7027668.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_7027668
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 N2 O7 Zn'
_chemical_formula_moiety         'C19 H14 N2 O7 Zn'
_chemical_formula_structural     'C19 H14 N2 O7 Zn'
_chemical_formula_sum            'C19 H14 N2 O7 Zn'
_chemical_formula_weight         447.69
_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                111.95
_cell_angle_beta                 93.0910(10)
_cell_angle_gamma                101.8780(10)
_cell_formula_units_Z            2
_cell_length_a                   9.46160(10)
_cell_length_b                   9.4818(2)
_cell_length_c                   11.4619(3)
_cell_measurement_reflns_used    47
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      337
_cell_measurement_theta_min      23
_cell_volume                     923.57(3)
_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  0.0399
_diffrn_reflns_av_sigmaI/netI    0.0422
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4015
_diffrn_reflns_theta_max         23.29
_diffrn_reflns_theta_min         1.94
_diffrn_standards_decay_%        -
_diffrn_standards_interval_count -
_diffrn_standards_interval_time  -
_diffrn_standards_number         -
_exptl_absorpt_coefficient_mu    1.376
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.597367
_exptl_absorpt_correction_type   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    -
_exptl_crystal_description       cube
_exptl_crystal_F_000             456
_exptl_crystal_size_max          .1
_exptl_crystal_size_mid          .1
_exptl_crystal_size_min          .1
_refine_diff_density_max         0.347
_refine_diff_density_min         -0.254
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       0.0056(20)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   0.841
_refine_ls_goodness_of_fit_obs   0.832
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     275
_refine_ls_number_reflns         2577
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.087
_refine_ls_restrained_S_obs      0.831
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_obs          0.0295
_refine_ls_shift/esd_max         -0.036
_refine_ls_shift/esd_mean        0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0693P)²+0.4332P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1069
_refine_ls_wR_factor_obs         0.0767
_reflns_number_observed          2268
_reflns_number_total             2627
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            905332hsup1.cif
_cod_data_source_block           9
_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^)+(0.0693P)^2^+0.4332P] 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^)+(0.0693P)^2^+0.4332P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        923.58(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7027668
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
Zn1 Zn 0.44852(3) 0.27265(3) 1.30602(3) 0.0261(2) Uani 1 d .
N1 N 0.3314(3) 0.2128(3) 1.1199(2) 0.0377(6) Uani 1 d .
C2 C 0.2827(5) 0.3133(5) 1.0823(4) 0.0614(10) Uani 1 d .
H2A H 0.3087(5) 0.4193(5) 1.1354(4) 0.074 Uiso 1 calc R
C3 C 0.1974(7) 0.2680(8) 0.9705(5) 0.104(2) Uani 1 d .
H3A H 0.1684(7) 0.3414(8) 0.9452(5) 0.124 Uiso 1 calc R
C4 C 0.1545(8) 0.1127(9) 0.8956(6) 0.140(3) Uani 1 d .
H4A H 0.0919(8) 0.0778(9) 0.8198(6) 0.168 Uiso 1 calc R
C5 C 0.2039(7) 0.0080(7) 0.9323(5) 0.108(2) Uani 1 d .
H5A H 0.1769(7) -0.0983(7) 0.8803(5) 0.130 Uiso 1 calc R
C6 C 0.2939(4) 0.0598(4) 1.0465(3) 0.0463(8) Uani 1 d .
C7 C 0.3536(4) -0.0413(4) 1.0949(3) 0.0412(8) Uani 1 d .
C8 C 0.3439(5) -0.1980(4) 1.0232(4) 0.0682(12) Uani 1 d .
H8A H 0.2931(5) -0.2459(4) 0.9410(4) 0.082 Uiso 1 calc R
C9 C 0.4097(6) -0.2822(5) 1.0742(4) 0.0808(15) Uani 1 d .
H9A H 0.4066(6) -0.3866(5) 1.0257(4) 0.097 Uiso 1 calc R
C10 C 0.4790(6) -0.2134(5) 1.1949(5) 0.0748(13) Uani 1 d .
H10A H 0.5220(6) -0.2702(5) 1.2309(5) 0.090 Uiso 1 calc R
C11 C 0.4849(4) -0.0561(4) 1.2644(4) 0.0511(9) Uani 1 d .
H11A H 0.5332(4) -0.0081(4) 1.3474(4) 0.061 Uiso 1 calc R
N12 N 0.4233(3) 0.0274(3) 1.2153(2) 0.0342(6) Uani 1 d .
O10 O 0.4708(2) 0.2514(2) 1.4827(2) 0.0332(5) Uani 1 d D
H10B H 0.5077(44) 0.3490(29) 1.5576(26) 0.083(14) Uiso 1 d D
H10C H 0.3928(33) 0.1814(39) 1.5016(40) 0.083(14) Uiso 1 d D
C13 C 0.8705(3) 0.5372(3) 1.3286(2) 0.0245(6) Uani 1 d .
C14 C 0.9312(3) 0.6929(3) 1.3504(3) 0.0269(6) Uani 1 d .
H14A H 0.8713(3) 0.7558(3) 1.3415(3) 0.032 Uiso 1 calc R
C15 C 1.0807(3) 0.7550(3) 1.3855(3) 0.0268(6) Uani 1 d .
C16 C 1.1713(3) 0.6594(3) 1.3938(3) 0.0276(6) Uani 1 d .
H16A H 1.2714(3) 0.7009(3) 1.4174(3) 0.033 Uiso 1 calc R
C17 C 1.1119(3) 0.5020(3) 1.3667(3) 0.0239(6) Uani 1 d .
C18 C 0.9615(3) 0.4439(3) 1.3372(2) 0.0248(6) Uani 1 d .
H18A H 0.9212(3) 0.3398(3) 1.3229(2) 0.030 Uiso 1 calc R
C19 C 0.7068(3) 0.4759(3) 1.3008(3) 0.0272(6) Uani 1 d .
O1 O 0.6584(2) 0.3428(2) 1.3052(2) 0.0346(5) Uani 1 d .
O2 O 0.6297(2) 0.5540(3) 1.2767(3) 0.0518(6) Uani 1 d .
C20 C 1.1478(3) 0.9236(3) 1.4148(3) 0.0300(7) Uani 1 d .
O3 O 1.0640(2) 0.9883(3) 1.3652(2) 0.0478(6) Uani 1 d D
H3O H 1.1108(44) 1.0924(22) 1.3689(43) 0.095(15) Uiso 1 d D
O4 O 1.2657(2) 0.9940(3) 1.4770(2) 0.0470(6) Uani 1 d .
C21 C 1.2080(3) 0.3933(3) 1.3654(3) 0.0265(6) Uani 1 d .
O5 O 1.3446(2) 0.4458(2) 1.3747(2) 0.0336(5) Uani 1 d .
O6 O 1.1500(2) 0.2553(2) 1.3474(2) 0.0423(6) 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'
Zn Zn 0.2839 1.4301 '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
O1 Zn1 O5 115.11(8) . 1_455
O1 Zn1 O10 95.54(8) . .
O5 Zn1 O10 91.92(8) 1_455 .
O1 Zn1 N12 99.23(9) . .
O5 Zn1 N12 145.43(9) 1_455 .
O10 Zn1 N12 88.43(9) . .
O1 Zn1 N1 109.54(9) . .
O5 Zn1 N1 88.03(9) 1_455 .
O10 Zn1 N1 152.28(9) . .
N12 Zn1 N1 76.36(10) . .
C6 N1 C2 119.9(3) . .
C6 N1 Zn1 114.8(2) . .
C2 N1 Zn1 124.8(3) . .
C3 C2 N1 122.7(5) . .
C2 C3 C4 118.5(5) . .
C3 C4 C5 119.6(5) . .
C4 C5 C6 120.1(5) . .
N1 C6 C5 119.1(4) . .
N1 C6 C7 116.1(3) . .
C5 C6 C7 124.7(4) . .
N12 C7 C8 120.5(3) . .
N12 C7 C6 116.1(3) . .
C8 C7 C6 123.4(3) . .
C7 C8 C9 119.5(4) . .
C10 C9 C8 119.9(4) . .
C9 C10 C11 118.9(4) . .
N12 C11 C10 121.7(4) . .
C7 N12 C11 119.5(3) . .
C7 N12 Zn1 116.0(2) . .
C11 N12 Zn1 124.0(2) . .
C18 C13 C14 119.0(2) . .
C18 C13 C19 121.6(2) . .
C14 C13 C19 119.3(2) . .
C15 C14 C13 120.3(2) . .
C14 C15 C16 120.0(3) . .
C14 C15 C20 121.4(2) . .
C16 C15 C20 118.7(2) . .
C17 C16 C15 119.9(3) . .
C18 C17 C16 119.1(2) . .
C18 C17 C21 119.8(2) . .
C16 C17 C21 121.1(2) . .
C13 C18 C17 121.5(2) . .
O2 C19 O1 124.5(3) . .
O2 C19 C13 120.1(3) . .
O1 C19 C13 115.5(2) . .
C19 O1 Zn1 118.5(2) . .
O4 C20 O3 123.2(3) . .
O4 C20 C15 124.1(3) . .
O3 C20 C15 112.8(2) . .
O6 C21 O5 123.6(2) . .
O6 C21 C17 118.8(2) . .
O5 C21 C17 117.5(2) . .
C21 O5 Zn1 112.2(2) . 1_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.962(2) .
Zn1 O5 2.016(2) 1_455
Zn1 O10 2.112(2) .
Zn1 N12 2.118(2) .
Zn1 N1 2.164(3) .
N1 C6 1.335(4) .
N1 C2 1.332(4) .
C2 C3 1.346(7) .
C3 C4 1.357(9) .
C4 C5 1.364(8) .
C5 C6 1.382(6) .
C6 C7 1.460(5) .
C7 N12 1.348(4) .
C7 C8 1.384(5) .
C8 C9 1.372(7) .
C9 C10 1.349(7) .
C10 C11 1.391(5) .
C11 N12 1.331(4) .
C13 C18 1.379(4) .
C13 C14 1.390(4) .
C13 C19 1.509(4) .
C14 C15 1.389(4) .
C15 C16 1.394(4) .
C15 C20 1.493(4) .
C16 C17 1.389(4) .
C17 C18 1.389(4) .
C17 C21 1.506(4) .
C19 O2 1.228(4) .
C19 O1 1.272(3) .
C20 O4 1.204(4) .
C20 O3 1.319(4) .
C21 O6 1.243(3) .
C21 O5 1.269(3) .
O5 Zn1 2.016(2) 1_655
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
O1 Zn1 N1 C6 99.2(2) . .
O5 Zn1 N1 C6 -144.8(2) 1_455 .
O10 Zn1 N1 C6 -54.4(3) . .
N12 Zn1 N1 C6 4.1(2) . .
O1 Zn1 N1 C2 -88.5(3) . .
O5 Zn1 N1 C2 27.5(3) 1_455 .
O10 Zn1 N1 C2 117.9(3) . .
N12 Zn1 N1 C2 176.4(3) . .
C6 N1 C2 C3 -1.0(6) . .
Zn1 N1 C2 C3 -172.9(4) . .
N1 C2 C3 C4 2.7(9) . .
C2 C3 C4 C5 -3.0(12) . .
C3 C4 C5 C6 1.6(12) . .
C2 N1 C6 C5 -0.4(6) . .
Zn1 N1 C6 C5 172.3(4) . .
C2 N1 C6 C7 179.4(3) . .
Zn1 N1 C6 C7 -7.9(4) . .
C4 C5 C6 N1 0.1(9) . .
C4 C5 C6 C7 -179.7(6) . .
N1 C6 C7 N12 8.6(5) . .
C5 C6 C7 N12 -171.5(4) . .
N1 C6 C7 C8 -170.0(3) . .
C5 C6 C7 C8 9.8(7) . .
N12 C7 C8 C9 -2.0(6) . .
C6 C7 C8 C9 176.6(4) . .
C7 C8 C9 C10 2.2(7) . .
C8 C9 C10 C11 -1.5(7) . .
C9 C10 C11 N12 0.5(7) . .
C8 C7 N12 C11 1.0(5) . .
C6 C7 N12 C11 -177.7(3) . .
C8 C7 N12 Zn1 173.8(3) . .
C6 C7 N12 Zn1 -4.9(4) . .
C10 C11 N12 C7 -0.2(5) . .
C10 C11 N12 Zn1 -172.4(3) . .
O1 Zn1 N12 C7 -107.4(2) . .
O5 Zn1 N12 C7 66.2(3) 1_455 .
O10 Zn1 N12 C7 157.3(2) . .
N1 Zn1 N12 C7 0.7(2) . .
O1 Zn1 N12 C11 65.0(3) . .
O5 Zn1 N12 C11 -121.4(3) 1_455 .
O10 Zn1 N12 C11 -30.3(3) . .
N1 Zn1 N12 C11 173.0(3) . .
C18 C13 C14 C15 -2.6(4) . .
C19 C13 C14 C15 175.2(2) . .
C13 C14 C15 C16 2.7(4) . .
C13 C14 C15 C20 -177.4(3) . .
C14 C15 C16 C17 0.1(4) . .
C20 C15 C16 C17 -179.8(2) . .
C15 C16 C17 C18 -2.9(4) . .
C15 C16 C17 C21 175.5(2) . .
C14 C13 C18 C17 -0.2(4) . .
C19 C13 C18 C17 -178.0(2) . .
C16 C17 C18 C13 2.9(4) . .
C21 C17 C18 C13 -175.4(2) . .
C18 C13 C19 O2 -170.1(3) . .
C14 C13 C19 O2 12.1(4) . .
C18 C13 C19 O1 10.3(4) . .
C14 C13 C19 O1 -167.5(2) . .
O2 C19 O1 Zn1 -12.2(4) . .
C13 C19 O1 Zn1 167.4(2) . .
O5 Zn1 O1 C19 -25.4(2) 1_455 .
O10 Zn1 O1 C19 -120.2(2) . .
N12 Zn1 O1 C19 150.5(2) . .
N1 Zn1 O1 C19 71.8(2) . .
C14 C15 C20 O4 159.1(3) . .
C16 C15 C20 O4 -21.1(4) . .
C14 C15 C20 O3 -20.8(4) . .
C16 C15 C20 O3 159.0(3) . .
C18 C17 C21 O6 -5.5(4) . .
C16 C17 C21 O6 176.2(3) . .
C18 C17 C21 O5 170.0(2) . .
C16 C17 C21 O5 -8.3(4) . .
O6 C21 O5 Zn1 17.2(3) . 1_655
C17 C21 O5 Zn1 -158.1(2) . 1_655
