#------------------------------------------------------------------------------
#$Date: 2016-02-16 21:30:59 +0100 (mar 16 de feb de 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/22/4502275.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_4502275
loop_
_publ_author_name
'Lama, Prem'
'Aijaz, Arshad'
'Sañudo, E. Carolina'
'Bharadwaj, Parimal K.'
_publ_section_title
;
 Synthesis, Structure, and Magnetic Properties of Cobalt(II) Coordination
 Polymers from a New Tripodal Carboxylate Ligand: Weak Ferromagnetism and
 Metamagnetism
;
_journal_issue                   1
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              283
_journal_paper_doi               10.1021/cg900896w
_journal_volume                  10
_journal_year                    2010
_chemical_formula_moiety         'C25 H17 Co1.50 N2 O7'
_chemical_formula_sum            'C25 H17 Co1.5 N2 O7'
_chemical_formula_weight         545.80
_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-97
_cell_angle_alpha                66.065(3)
_cell_angle_beta                 70.289(5)
_cell_angle_gamma                87.504(7)
_cell_formula_units_Z            2
_cell_length_a                   9.435(4)
_cell_length_b                   10.818(4)
_cell_length_c                   12.970(6)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.00
_cell_measurement_theta_min      2.3
_cell_volume                     1132.4(8)
_computing_cell_refinement       'SAINT 6.45 ( Bruker, 2003)'
_computing_data_collection       'SMART 5.628 (Bruker, 2003)'
_computing_data_reduction        'SAINT 6.45 ( Bruker, 2003)'
_computing_molecular_graphics    'DIAMOND 2.1e'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'BRUKER SMART APEX'
_diffrn_measurement_method       /w-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_sigmaI/netI    0.0769
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6777
_diffrn_reflns_theta_full        27.01
_diffrn_reflns_theta_max         27.01
_diffrn_reflns_theta_min         2.31
_exptl_absorpt_coefficient_mu    1.162
_exptl_absorpt_correction_T_max  0.8926
_exptl_absorpt_correction_T_min  0.8359
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             555
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.874
_refine_diff_density_min         -1.658
_refine_diff_density_rms         0.297
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         4821
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.139
_refine_ls_R_factor_all          0.1125
_refine_ls_R_factor_gt           0.0879
_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)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2462
_refine_ls_wR_factor_ref         0.2982
_reflns_number_gt                3558
_reflns_number_total             4821
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg900896w_si_002.cif
_cod_data_source_block           Compound4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_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 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C25 H17 Co1.50 N2 O7'
_cod_database_code               4502275
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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Co1 Co 0.0000 0.0000 0.0000 0.0167(3) Uani 1 2 d S
Co2 Co -0.17435(8) -0.20101(8) 0.30505(7) 0.0186(3) Uani 1 1 d .
O1 O 0.0065(5) -0.0559(4) 0.1745(4) 0.0196(9) Uani 1 1 d .
O2 O 0.0732(5) -0.1984(4) 0.3222(4) 0.0242(10) Uani 1 1 d .
O3 O -0.3481(5) -0.1376(5) 0.2431(4) 0.0249(10) Uani 1 1 d .
O4 O -0.2204(4) 0.0314(4) 0.0640(4) 0.0219(9) Uani 1 1 d .
O5 O 0.3959(5) 0.3536(4) -0.0144(4) 0.0230(9) Uani 1 1 d .
O6 O -0.0461(5) -0.2071(4) 0.0476(4) 0.0198(9) Uani 1 1 d .
O7 O -0.0987(5) -0.3453(4) 0.2422(4) 0.0250(10) Uani 1 1 d .
N1 N -0.2082(6) -0.0606(6) 0.3911(5) 0.0241(11) Uani 1 1 d .
N2 N -0.3053(6) -0.3535(5) 0.4697(5) 0.0244(11) Uani 1 1 d .
C1 C 0.1028(6) -0.0965(6) 0.2271(5) 0.0191(12) Uani 1 1 d .
C2 C 0.2510(6) -0.0079(6) 0.1720(5) 0.0208(12) Uani 1 1 d .
C3 C 0.3816(7) -0.0612(6) 0.1916(6) 0.0218(12) Uani 1 1 d .
H3 H 0.3781 -0.1523 0.2419 0.026 Uiso 1 1 calc R
C4 C 0.5160(7) 0.0225(6) 0.1359(5) 0.0209(12) Uani 1 1 d .
C5 C -0.3386(7) -0.0328(6) 0.1484(5) 0.0191(12) Uani 1 1 d .
C6 C 0.5206(7) 0.1624(6) 0.0673(5) 0.0213(12) Uani 1 1 d .
H6 H 0.6112 0.2189 0.0304 0.026 Uiso 1 1 calc R
C7 C 0.3876(6) 0.2143(6) 0.0558(5) 0.0187(12) Uani 1 1 d .
C8 C 0.2544(7) 0.1312(6) 0.1038(5) 0.0199(12) Uani 1 1 d .
H8 H 0.1674 0.1673 0.0910 0.024 Uiso 1 1 calc R
C9 C 0.2844(7) 0.4242(6) 0.0286(6) 0.0233(13) Uani 1 1 d .
C10 C 0.2168(8) 0.3986(7) 0.1482(6) 0.0286(14) Uani 1 1 d .
H10 H 0.2415 0.3260 0.2066 0.034 Uiso 1 1 calc R
C11 C 0.1104(7) 0.4825(6) 0.1817(6) 0.0253(13) Uani 1 1 d .
H11 H 0.0643 0.4644 0.2628 0.030 Uiso 1 1 calc R
C12 C 0.0729(7) -0.4090(6) 0.0969(6) 0.0211(12) Uani 1 1 d .
C13 C 0.1445(7) -0.3834(6) -0.0247(6) 0.0230(13) Uani 1 1 d .
H13 H 0.1214 -0.3098 -0.0833 0.028 Uiso 1 1 calc R
C14 C 0.2491(7) 0.5342(6) -0.0592(5) 0.0236(13) Uani 1 1 d .
H14 H 0.2954 0.5521 -0.1402 0.028 Uiso 1 1 calc R
C15 C -0.0312(7) -0.3124(6) 0.1310(6) 0.0211(13) Uani 1 1 d .
C16 C -0.2034(8) 0.0722(7) 0.3263(7) 0.0339(16) Uani 1 1 d .
H16 H -0.2028 0.1004 0.2482 0.041 Uiso 1 1 calc R
C17 C -0.1994(9) 0.1718(8) 0.3681(7) 0.0368(17) Uani 1 1 d .
H17 H -0.1953 0.2635 0.3192 0.044 Uiso 1 1 calc R
C18 C -0.2016(10) 0.1295(8) 0.4843(8) 0.0421(19) Uani 1 1 d .
H18 H -0.1992 0.1927 0.5156 0.051 Uiso 1 1 calc R
C19 C -0.2074(13) -0.0059(10) 0.5527(8) 0.062(3) Uani 1 1 d .
H19 H -0.2099 -0.0363 0.6315 0.074 Uiso 1 1 calc R
C20 C -0.2096(10) -0.0979(8) 0.5034(7) 0.0427(19) Uani 1 1 d .
H20 H -0.2121 -0.1899 0.5507 0.051 Uiso 1 1 calc R
C21 C -0.4537(7) -0.3575(6) 0.5192(6) 0.0233(13) Uani 1 1 d .
H21 H -0.5023 -0.2879 0.4786 0.028 Uiso 1 1 calc R
C22 C -0.5396(8) -0.4587(7) 0.6270(6) 0.0298(15) Uani 1 1 d .
H22 H -0.6441 -0.4584 0.6573 0.036 Uiso 1 1 calc R
C23 C -0.4685(8) -0.5615(7) 0.6905(6) 0.0294(15) Uani 1 1 d .
H23 H -0.5240 -0.6308 0.7643 0.035 Uiso 1 1 calc R
C24 C -0.3125(8) -0.5584(7) 0.6411(7) 0.0303(15) Uani 1 1 d .
H24 H -0.2608 -0.6242 0.6821 0.036 Uiso 1 1 calc R
C25 C -0.2353(7) -0.4546(6) 0.5290(6) 0.0234(13) Uani 1 1 d .
H25 H -0.1316 -0.4550 0.4936 0.028 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
O4 Co1 O4 180.0 2 .
O4 Co1 O6 84.98(16) 2 .
O4 Co1 O6 95.02(16) . .
O4 Co1 O6 95.02(16) 2 2
O4 Co1 O6 84.98(16) . 2
O6 Co1 O6 180.00(6) . 2
O4 Co1 O1 91.87(17) 2 .
O4 Co1 O1 88.13(17) . .
O6 Co1 O1 87.37(16) . .
O6 Co1 O1 92.63(16) 2 .
O4 Co1 O1 88.13(17) 2 2
O4 Co1 O1 91.87(17) . 2
O6 Co1 O1 92.63(16) . 2
O6 Co1 O1 87.37(16) 2 2
O1 Co1 O1 180.0(2) . 2
O3 Co2 O7 102.72(19) . .
O3 Co2 N2 96.2(2) . .
O7 Co2 N2 89.57(19) . .
O3 Co2 O1 102.60(18) . .
O7 Co2 O1 93.27(17) . .
N2 Co2 O1 159.9(2) . .
O3 Co2 N1 92.12(19) . .
O7 Co2 N1 165.16(19) . .
N2 Co2 N1 88.9(2) . .
O1 Co2 N1 83.29(18) . .
C1 O1 Co2 97.4(4) . .
C1 O1 Co1 137.2(4) . .
Co2 O1 Co1 111.14(18) . .
C5 O3 Co2 125.1(4) . .
C5 O4 Co1 137.8(4) . .
C9 O5 C7 117.7(5) . .
C15 O6 Co1 132.4(4) . .
C15 O7 Co2 120.7(4) . .
C16 N1 C20 116.4(6) . .
C16 N1 Co2 120.0(5) . .
C20 N1 Co2 122.7(5) . .
C21 N2 C25 118.0(5) . .
C21 N2 Co2 123.7(4) . .
C25 N2 Co2 118.3(4) . .
O2 C1 O1 121.7(5) . .
O2 C1 C2 121.2(5) . .
O1 C1 C2 116.9(5) . .
C3 C2 C8 120.0(5) . .
C3 C2 C1 121.4(6) . .
C8 C2 C1 118.6(5) . .
C4 C3 C2 119.4(6) . .
C3 C4 C6 120.8(6) . .
C3 C4 C5 121.1(6) . 1_655
C6 C4 C5 118.1(5) . 1_655
O4 C5 O3 126.7(6) . .
O4 C5 C4 115.7(5) . 1_455
O3 C5 C4 117.5(5) . 1_455
C7 C6 C4 118.5(6) . .
C8 C7 C6 121.6(6) . .
C8 C7 O5 121.0(5) . .
C6 C7 O5 117.3(5) . .
C7 C8 C2 119.4(5) . .
O5 C9 C10 124.3(6) . .
O5 C9 C14 115.3(6) . .
C10 C9 C14 120.2(6) . .
C9 C10 C11 119.6(6) . .
C12 C11 C10 121.2(6) 1_565 .
C11 C12 C13 118.3(6) 1_545 .
C11 C12 C15 121.5(6) 1_545 .
C13 C12 C15 120.0(5) . .
C14 C13 C12 121.2(6) 1_545 .
C13 C14 C9 119.4(6) 1_565 .
O6 C15 O7 125.4(6) . .
O6 C15 C12 117.8(6) . .
O7 C15 C12 116.7(5) . .
N1 C16 C17 124.2(7) . .
C18 C17 C16 117.8(7) . .
C19 C18 C17 119.1(7) . .
C18 C19 C20 119.3(8) . .
N1 C20 C19 123.2(8) . .
N2 C21 C22 123.6(6) . .
C21 C22 C23 119.1(6) . .
C24 C23 C22 118.3(6) . .
C23 C24 C25 118.6(7) . .
N2 C25 C24 122.4(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O4 2.033(4) 2
Co1 O4 2.033(4) .
Co1 O6 2.091(4) .
Co1 O6 2.091(4) 2
Co1 O1 2.114(4) .
Co1 O1 2.114(4) 2
Co2 O3 2.036(4) .
Co2 O7 2.039(5) .
Co2 N2 2.085(5) .
Co2 O1 2.090(4) .
Co2 N1 2.178(6) .
O1 C1 1.274(7) .
O2 C1 1.227(8) .
O3 C5 1.267(7) .
O4 C5 1.246(7) .
O5 C9 1.372(8) .
O5 C7 1.398(7) .
O6 C15 1.255(7) .
O7 C15 1.263(8) .
N1 C16 1.332(9) .
N1 C20 1.341(9) .
N2 C21 1.322(8) .
N2 C25 1.350(8) .
C1 C2 1.507(8) .
C2 C3 1.395(9) .
C2 C8 1.398(9) .
C3 C4 1.378(8) .
C4 C6 1.404(9) .
C4 C5 1.505(8) 1_655
C5 C4 1.505(8) 1_455
C6 C7 1.382(8) .
C7 C8 1.375(8) .
C9 C10 1.375(10) .
C9 C14 1.395(8) .
C10 C11 1.402(9) .
C11 C12 1.376(8) 1_565
C12 C11 1.376(8) 1_545
C12 C13 1.401(9) .
C12 C15 1.498(9) .
C13 C14 1.384(9) 1_545
C14 C13 1.384(9) 1_565
C16 C17 1.396(10) .
C17 C18 1.379(11) .
C18 C19 1.362(12) .
C19 C20 1.387(11) .
C21 C22 1.372(9) .
C22 C23 1.390(10) .
C23 C24 1.389(10) .
C24 C25 1.392(9) .
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
O3 Co2 O1 C1 174.0(4) . .
O7 Co2 O1 C1 -82.2(4) . .
N2 Co2 O1 C1 15.5(7) . .
N1 Co2 O1 C1 83.3(4) . .
O3 Co2 O1 Co1 -38.5(2) . .
O7 Co2 O1 Co1 65.3(2) . .
N2 Co2 O1 Co1 163.0(5) . .
N1 Co2 O1 Co1 -129.2(2) . .
O4 Co1 O1 C1 -1.2(6) 2 .
O4 Co1 O1 C1 178.8(6) . .
O6 Co1 O1 C1 83.7(6) . .
O6 Co1 O1 C1 -96.3(6) 2 .
O4 Co1 O1 Co2 -129.6(2) 2 .
O4 Co1 O1 Co2 50.4(2) . .
O6 Co1 O1 Co2 -44.8(2) . .
O6 Co1 O1 Co2 135.2(2) 2 .
O7 Co2 O3 C5 -97.4(5) . .
N2 Co2 O3 C5 171.7(5) . .
O1 Co2 O3 C5 -1.1(5) . .
N1 Co2 O3 C5 82.5(5) . .
O6 Co1 O4 C5 33.9(6) . .
O6 Co1 O4 C5 -146.1(6) 2 .
O1 Co1 O4 C5 -53.2(6) . .
O1 Co1 O4 C5 126.8(6) 2 .
O4 Co1 O6 C15 75.2(5) 2 .
O4 Co1 O6 C15 -104.8(5) . .
O1 Co1 O6 C15 -16.9(5) . .
O1 Co1 O6 C15 163.1(5) 2 .
O3 Co2 O7 C15 69.7(5) . .
N2 Co2 O7 C15 165.9(5) . .
O1 Co2 O7 C15 -34.0(5) . .
N1 Co2 O7 C15 -110.1(8) . .
O3 Co2 N1 C16 -56.7(5) . .
O7 Co2 N1 C16 123.0(7) . .
N2 Co2 N1 C16 -152.8(5) . .
O1 Co2 N1 C16 45.7(5) . .
O3 Co2 N1 C20 134.5(6) . .
O7 Co2 N1 C20 -45.8(10) . .
N2 Co2 N1 C20 38.3(6) . .
O1 Co2 N1 C20 -123.1(6) . .
O3 Co2 N2 C21 -20.4(5) . .
O7 Co2 N2 C21 -123.1(5) . .
O1 Co2 N2 C21 138.5(6) . .
N1 Co2 N2 C21 71.6(5) . .
O3 Co2 N2 C25 159.1(5) . .
O7 Co2 N2 C25 56.4(5) . .
O1 Co2 N2 C25 -42.0(8) . .
N1 Co2 N2 C25 -108.9(5) . .
Co2 O1 C1 O2 3.6(7) . .
Co1 O1 C1 O2 -128.9(6) . .
Co2 O1 C1 C2 -172.0(4) . .
Co1 O1 C1 C2 55.4(8) . .
O2 C1 C2 C3 28.2(9) . .
O1 C1 C2 C3 -156.2(6) . .
O2 C1 C2 C8 -149.4(6) . .
O1 C1 C2 C8 26.3(8) . .
C8 C2 C3 C4 -4.9(9) . .
C1 C2 C3 C4 177.6(6) . .
C2 C3 C4 C6 4.9(9) . .
C2 C3 C4 C5 -176.1(5) . 1_655
Co1 O4 C5 O3 18.0(10) . .
Co1 O4 C5 C4 -163.0(4) . 1_455
Co2 O3 C5 O4 17.2(9) . .
Co2 O3 C5 C4 -161.8(4) . 1_455
C3 C4 C6 C7 -0.6(9) . .
C5 C4 C6 C7 -179.7(5) 1_655 .
C4 C6 C7 C8 -3.8(9) . .
C4 C6 C7 O5 -179.1(5) . .
C9 O5 C7 C8 47.6(8) . .
C9 O5 C7 C6 -137.1(6) . .
C6 C7 C8 C2 3.9(9) . .
O5 C7 C8 C2 179.0(5) . .
C3 C2 C8 C7 0.5(9) . .
C1 C2 C8 C7 178.1(5) . .
C7 O5 C9 C10 35.8(8) . .
C7 O5 C9 C14 -148.8(5) . .
O5 C9 C10 C11 176.1(6) . .
C14 C9 C10 C11 0.9(10) . .
C9 C10 C11 C12 -0.5(10) . 1_565
C11 C12 C13 C14 0.7(9) 1_545 1_545
C15 C12 C13 C14 175.6(6) . 1_545
O5 C9 C14 C13 -176.1(6) . 1_565
C10 C9 C14 C13 -0.5(9) . 1_565
Co1 O6 C15 O7 62.2(8) . .
Co1 O6 C15 C12 -118.9(5) . .
Co2 O7 C15 O6 -25.1(8) . .
Co2 O7 C15 C12 155.9(4) . .
C11 C12 C15 O6 171.7(5) 1_545 .
C13 C12 C15 O6 -2.9(8) . .
C11 C12 C15 O7 -9.2(8) 1_545 .
C13 C12 C15 O7 176.1(5) . .
C20 N1 C16 C17 0.3(11) . .
Co2 N1 C16 C17 -169.3(6) . .
N1 C16 C17 C18 -0.5(12) . .
C16 C17 C18 C19 0.1(13) . .
C17 C18 C19 C20 0.6(15) . .
C16 N1 C20 C19 0.5(12) . .
Co2 N1 C20 C19 169.7(8) . .
C18 C19 C20 N1 -0.9(16) . .
C25 N2 C21 C22 -0.1(10) . .
Co2 N2 C21 C22 179.4(5) . .
N2 C21 C22 C23 1.7(10) . .
C21 C22 C23 C24 -0.7(10) . .
C22 C23 C24 C25 -1.7(10) . .
C21 N2 C25 C24 -2.5(10) . .
Co2 N2 C25 C24 177.9(5) . .
C23 C24 C25 N2 3.5(10) . .
