#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:03:07 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179553 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/22/4502273.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_4502273
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         'C15 H14 Co2 O11'
_chemical_formula_sum            'C15 H14 Co2 O11'
_chemical_formula_weight         488.12
_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                100.064(7)
_cell_angle_beta                 110.271(6)
_cell_angle_gamma                97.693(7)
_cell_formula_units_Z            2
_cell_length_a                   7.839(3)
_cell_length_b                   10.710(3)
_cell_length_c                   10.935(6)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.8
_cell_measurement_theta_min      2.2
_cell_volume                     828.9(6)
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0251
_diffrn_reflns_av_sigmaI/netI    0.0674
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5386
_diffrn_reflns_theta_full        27.80
_diffrn_reflns_theta_max         27.80
_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    2.065
_exptl_absorpt_correction_T_max  0.849
_exptl_absorpt_correction_T_min  0.783
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.956
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             492
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.538
_refine_diff_density_min         -1.407
_refine_diff_density_rms         0.256
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         3922
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.1012
_refine_ls_R_factor_gt           0.0602
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0654P)²+9.7161P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1356
_refine_ls_wR_factor_ref         0.2050
_reflns_number_gt                2745
_reflns_number_total             3922
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg900896w_si_002.cif
_cod_data_source_block           Compound2
_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_database_code               4502273
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 -0.46282(13) -0.63370(9) 0.03398(10) 0.0177(3) Uani 1 1 d .
Co2 Co -0.81958(13) -0.51937(9) 0.12132(10) 0.0169(2) Uani 1 1 d .
O1 O -0.6169(7) -0.7804(5) 0.0699(5) 0.0210(11) Uani 1 1 d .
O2 O -0.7400(7) -0.6711(4) 0.2011(5) 0.0200(10) Uani 1 1 d .
O3 O -0.2736(7) -0.7445(4) 0.0209(5) 0.0197(10) Uani 1 1 d .
O4 O -0.0627(6) -0.6342(4) -0.0396(5) 0.0123(9) Uani 1 1 d .
O5 O -1.1660(7) -1.0269(5) 0.2730(5) 0.0187(10) Uani 1 1 d .
O6 O -1.3519(7) -0.6339(5) 0.6963(5) 0.0204(10) Uani 1 1 d .
O7 O -1.0652(7) -0.5390(4) 0.7366(5) 0.0202(10) Uani 1 1 d .
O8 O -0.3278(7) -0.4730(4) -0.0031(5) 0.0148(9) Uani 1 1 d .
C1 C -0.7136(9) -0.7728(7) 0.1409(7) 0.0181(14) Uani 1 1 d .
C2 C -0.8040(9) -0.9007(7) 0.1548(7) 0.0166(13) Uani 1 1 d .
C3 C -0.7712(9) -1.0172(6) 0.0990(7) 0.0140(12) Uani 1 1 d .
H3 H -0.6854 -1.0171 0.0579 0.017 Uiso 1 1 calc R
C4 C -0.8662(10) -1.1342(7) 0.1045(7) 0.0178(14) Uani 1 1 d .
C5 C -0.1594(9) -0.7399(7) -0.0365(7) 0.0159(13) Uani 1 1 d .
C6 C -0.9914(9) -1.1339(7) 0.1697(7) 0.0185(14) Uani 1 1 d .
H6 H -1.0516 -1.2116 0.1769 0.022 Uiso 1 1 calc R
C7 C -1.0249(10) -1.0180(7) 0.2229(7) 0.0180(13) Uani 1 1 d .
C8 C -0.9349(10) -0.9003(6) 0.2151(7) 0.0163(13) Uani 1 1 d .
H8 H -0.9612 -0.8227 0.2495 0.020 Uiso 1 1 calc R
C9 C -1.1689(10) -0.9263(7) 0.3714(7) 0.0197(14) Uani 1 1 d .
C10 C -1.3427(10) -0.9180(8) 0.3741(8) 0.0247(16) Uani 1 1 d .
H10 H -1.4488 -0.9761 0.3117 0.030 Uiso 1 1 calc R
C11 C -1.3559(11) -0.8225(8) 0.4703(8) 0.0270(17) Uani 1 1 d .
H11 H -1.4716 -0.8174 0.4740 0.032 Uiso 1 1 calc R
C12 C -1.1976(9) -0.7331(7) 0.5627(7) 0.0180(14) Uani 1 1 d .
C13 C -1.0237(9) -0.7448(7) 0.5599(7) 0.0202(14) Uani 1 1 d .
H13 H -0.9173 -0.6868 0.6222 0.024 Uiso 1 1 calc R
C14 C -1.0085(10) -0.8418(7) 0.4652(7) 0.0187(14) Uani 1 1 d .
H14 H -0.8924 -0.8504 0.4644 0.022 Uiso 1 1 calc R
C15 C -1.2072(10) -0.6303(7) 0.6671(7) 0.0203(14) Uani 1 1 d .
OW1 O -0.6040(7) -0.7168(5) -0.1839(5) 0.0200(11) Uani 1 1 d .
OW2 O -0.2964(7) -0.5614(5) 0.2438(6) 0.0230(11) Uani 1 1 d D
OW3 O -0.6780(10) -0.5759(7) 0.5116(7) 0.0393(15) Uani 1 1 d .
HW1B H -0.642(10) -0.800(7) -0.192(7) 0.000(17) Uiso 1 1 d .
HW1A H -0.565(13) -0.692(9) -0.240(9) 0.03(2) Uiso 1 1 d .
HW2B H -0.173(3) -0.548(6) 0.272(6) 0.000(15) Uiso 1 1 d D
HW2A H -0.317(12) -0.545(8) 0.325(9) 0.02(2) Uiso 1 1 d .
H8O8 H -0.239(14) -0.439(10) 0.071(10) 0.04(3) Uiso 1 1 d .
HW3B H -0.710(9) -0.588(6) 0.420(7) 0.000(15) Uiso 1 1 d .
HW3A H -0.56(2) -0.584(13) 0.570(14) 0.08(4) Uiso 1 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'
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
O1 Co1 O3 91.2(2) . .
O1 Co1 O8 173.9(2) . .
O3 Co1 O8 94.97(19) . .
O1 Co1 O8 92.6(2) . 2_445
O3 Co1 O8 167.7(2) . 2_445
O8 Co1 O8 81.3(2) . 2_445
O1 Co1 OW2 91.8(2) . .
O3 Co1 OW2 88.4(2) . .
O8 Co1 OW2 89.0(2) . .
O8 Co1 OW2 103.1(2) 2_445 .
O1 Co1 OW1 90.2(2) . .
O3 Co1 OW1 84.8(2) . .
O8 Co1 OW1 89.8(2) . .
O8 Co1 OW1 83.6(2) 2_445 .
OW2 Co1 OW1 173.0(2) . .
O8 Co2 O2 96.2(2) 2_445 .
O8 Co2 O7 165.00(19) 2_445 2_346
O2 Co2 O7 92.5(2) . 2_346
O8 Co2 O4 91.47(19) 2_445 1_455
O2 Co2 O4 95.18(19) . 1_455
O7 Co2 O4 99.91(18) 2_346 1_455
O8 Co2 O4 90.07(18) 2_445 2_445
O2 Co2 O4 172.69(18) . 2_445
O7 Co2 O4 82.21(19) 2_346 2_445
O4 Co2 O4 80.82(17) 1_455 2_445
O8 Co2 O6 105.63(19) 2_445 2_346
O2 Co2 O6 95.8(2) . 2_346
O7 Co2 O6 61.21(18) 2_346 2_346
O4 Co2 O6 158.53(18) 1_455 2_346
O4 Co2 O6 86.16(18) 2_445 2_346
O8 Co2 C15 135.2(2) 2_445 2_346
O2 Co2 C15 97.8(2) . 2_346
O7 Co2 C15 30.8(2) 2_346 2_346
O4 Co2 C15 129.1(2) 1_455 2_346
O4 Co2 C15 80.3(2) 2_445 2_346
O6 Co2 C15 30.7(2) 2_346 2_346
C1 O1 Co1 128.3(5) . .
C1 O2 Co2 126.4(5) . .
C5 O3 Co1 132.2(5) . .
C5 O4 Co2 125.3(4) . 1_655
C5 O4 Co2 124.3(4) . 2_445
Co2 O4 Co2 99.18(17) 1_655 2_445
C9 O5 C7 121.1(5) . .
C15 O6 Co2 87.2(4) . 2_346
C15 O7 Co2 92.2(4) . 2_346
Co2 O8 Co1 124.7(2) 2_445 .
Co2 O8 Co1 119.9(2) 2_445 2_445
Co1 O8 Co1 98.75(19) . 2_445
O2 C1 O1 126.6(6) . .
O2 C1 C2 117.7(6) . .
O1 C1 C2 115.7(6) . .
C3 C2 C8 120.1(6) . .
C3 C2 C1 121.2(6) . .
C8 C2 C1 118.4(6) . .
C2 C3 C4 120.2(6) . .
C3 C4 C6 119.8(6) . .
C3 C4 C5 120.3(6) . 2_435
C6 C4 C5 119.9(6) . 2_435
O3 C5 O4 124.4(6) . .
O3 C5 C4 117.6(6) . 2_435
O4 C5 C4 118.1(5) . 2_435
C7 C6 C4 119.5(6) . .
C6 C7 C8 121.4(6) . .
C6 C7 O5 115.9(6) . .
C8 C7 O5 122.4(6) . .
C7 C8 C2 118.9(6) . .
C10 C9 C14 121.3(7) . .
C10 C9 O5 115.8(6) . .
C14 C9 O5 122.9(6) . .
C11 C10 C9 119.1(7) . .
C10 C11 C12 120.8(7) . .
C13 C12 C11 119.1(7) . .
C13 C12 C15 118.7(6) . .
C11 C12 C15 122.1(6) . .
C14 C13 C12 120.5(6) . .
C13 C14 C9 119.1(7) . .
O6 C15 O7 118.4(6) . .
O6 C15 C12 121.3(6) . .
O7 C15 C12 120.1(6) . .
O6 C15 Co2 62.1(4) . 2_346
O7 C15 Co2 57.1(4) . 2_346
C12 C15 Co2 167.5(5) . 2_346
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 2.029(5) .
Co1 O3 2.046(5) .
Co1 O8 2.073(5) .
Co1 O8 2.090(5) 2_445
Co1 OW2 2.145(6) .
Co1 OW1 2.205(5) .
Co2 O8 2.009(5) 2_445
Co2 O2 2.045(5) .
Co2 O7 2.099(5) 2_346
Co2 O4 2.129(4) 1_455
Co2 O4 2.169(5) 2_445
Co2 O6 2.211(5) 2_346
Co2 C15 2.499(7) 2_346
O1 C1 1.260(8) .
O2 C1 1.252(8) .
O3 C5 1.259(8) .
O4 C5 1.287(8) .
O4 Co2 2.129(4) 1_655
O4 Co2 2.169(5) 2_445
O5 C9 1.392(8) .
O5 C7 1.394(8) .
O6 C15 1.278(8) .
O6 Co2 2.211(5) 2_346
O7 C15 1.279(8) .
O7 Co2 2.099(5) 2_346
O8 Co2 2.009(5) 2_445
O8 Co1 2.090(5) 2_445
C1 C2 1.513(9) .
C2 C3 1.387(9) .
C2 C8 1.399(9) .
C3 C4 1.391(9) .
C4 C6 1.399(9) .
C4 C5 1.496(9) 2_435
C5 C4 1.496(9) 2_435
C6 C7 1.374(10) .
C7 C8 1.391(9) .
C9 C10 1.388(10) .
C9 C14 1.389(10) .
C10 C11 1.375(10) .
C11 C12 1.397(10) .
C12 C13 1.396(10) .
C12 C15 1.470(10) .
C13 C14 1.382(10) .
C15 Co2 2.499(7) 2_346
