#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:49:30 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179598 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/62/4506241.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_4506241
loop_
_publ_author_name
'Lama, Prem'
'Mrozinski, Jerzy'
'Bharadwaj, Parimal K.'
_publ_section_title
;
 Co(II) Coordination Polymers with Co-Ligand Dependent Dinuclear to
 Tetranuclear Core: Spin-Canting, Weak Ferromagnetic, and
 Antiferromagnetic Behavior
;
_journal_issue                   6
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3158
_journal_paper_doi               10.1021/cg300330p
_journal_volume                  12
_journal_year                    2012
_chemical_formula_moiety         'C23 H18 Co N2 O7'
_chemical_formula_sum            'C23 H18 Co N2 O7'
_chemical_formula_weight         493.32
_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                102.467(3)
_cell_angle_beta                 90.171(6)
_cell_angle_gamma                101.097(5)
_cell_formula_units_Z            2
_cell_length_a                   8.422(3)
_cell_length_b                   8.874(5)
_cell_length_c                   14.509(4)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.50
_cell_measurement_theta_min      2.40
_cell_volume                     1037.9(7)
_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 0.965
_diffrn_measured_fraction_theta_max 0.965
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_av_sigmaI/netI    0.0542
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5218
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.40
_exptl_absorpt_coefficient_mu    0.877
_exptl_absorpt_correction_T_max  0.9020
_exptl_absorpt_correction_T_min  0.8171
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             506
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.595
_refine_diff_density_min         -0.575
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         3733
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0453
_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)+(0.0730P)²+0.2473P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1119
_refine_ls_wR_factor_ref         0.1232
_reflns_number_gt                3019
_reflns_number_total             3733
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg300330p_si_002.cif
_cod_data_source_block           Complex4
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4506241
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 -0.39883(5) 0.41236(5) 0.44682(3) 0.02381(16) Uani 1 1 d .
O1 O -0.6445(3) 1.1482(3) 0.98427(17) 0.0461(7) Uani 1 1 d .
O2 O -0.7052(3) 1.3433(3) 0.92486(16) 0.0320(5) Uani 1 1 d .
H2 H -0.7669 1.3505 0.9685 0.048 Uiso 1 1 calc R
O3 O -0.5172(3) 1.4467(3) 0.63227(16) 0.0346(6) Uani 1 1 d .
O4 O -0.3498(3) 1.3071(3) 0.55011(14) 0.0283(5) Uani 1 1 d .
O5 O -0.2308(2) 0.9546(2) 0.75908(14) 0.0268(5) Uani 1 1 d .
O6 O -0.2418(3) 0.6084(3) 0.51493(16) 0.0373(6) Uani 1 1 d .
O7 O -0.4010(3) 0.7533(2) 0.60231(15) 0.0292(5) Uani 1 1 d .
N1 N -0.2464(3) 0.3603(3) 0.33955(18) 0.0262(6) Uani 1 1 d .
N2 N 0.0567(3) 0.3840(3) 0.04033(16) 0.0206(5) Uani 1 1 d .
C1 C -0.6240(4) 1.2307(4) 0.9282(2) 0.0250(7) Uani 1 1 d .
C2 C -0.5092(3) 1.2123(3) 0.8499(2) 0.0212(6) Uani 1 1 d .
C3 C -0.5043(3) 1.3012(3) 0.7815(2) 0.0212(6) Uani 1 1 d .
H3 H -0.5619 1.3822 0.7886 0.025 Uiso 1 1 calc R
C4 C -0.4139(3) 1.2691(3) 0.7032(2) 0.0204(6) Uani 1 1 d .
C5 C -0.4261(3) 1.3481(3) 0.6229(2) 0.0242(7) Uani 1 1 d .
C6 C -0.3222(3) 1.1527(3) 0.6938(2) 0.0202(6) Uani 1 1 d .
H6 H -0.2621 1.1305 0.6407 0.024 Uiso 1 1 calc R
C7 C -0.3213(3) 1.0703(3) 0.7644(2) 0.0226(6) Uani 1 1 d .
C8 C -0.4166(3) 1.0956(3) 0.8418(2) 0.0218(6) Uani 1 1 d .
H8 H -0.4188 1.0362 0.8875 0.026 Uiso 1 1 calc R
C9 C -0.1059(4) 0.9590(4) 0.6956(2) 0.0278(7) Uani 1 1 d .
C10 C 0.0314(4) 1.0738(5) 0.7220(2) 0.0442(10) Uani 1 1 d .
H10 H 0.0362 1.1480 0.7786 0.053 Uiso 1 1 calc R
C11 C 0.1621(4) 1.0788(5) 0.6646(3) 0.0525(11) Uani 1 1 d .
H11 H 0.2529 1.1590 0.6812 0.063 Uiso 1 1 calc R
C12 C 0.1579(4) 0.9656(4) 0.5833(2) 0.0370(8) Uani 1 1 d .
H12 H 0.2476 0.9656 0.5460 0.044 Uiso 1 1 calc R
C13 C 0.0202(4) 0.8523(4) 0.5572(2) 0.0277(7) Uani 1 1 d .
H13 H 0.0181 0.7757 0.5020 0.033 Uiso 1 1 calc R
C14 C -0.1169(4) 0.8488(3) 0.6113(2) 0.0246(7) Uani 1 1 d .
C15 C -0.2651(4) 0.7279(4) 0.5743(2) 0.0268(7) Uani 1 1 d .
C16 C -0.0924(4) 0.4320(4) 0.3453(2) 0.0288(7) Uani 1 1 d .
H16 H -0.0512 0.5022 0.4013 0.035 Uiso 1 1 calc R
C17 C 0.0093(4) 0.4073(4) 0.2720(2) 0.0298(7) Uani 1 1 d .
H17 H 0.1166 0.4604 0.2792 0.036 Uiso 1 1 calc R
C18 C -0.0467(4) 0.3049(4) 0.1889(2) 0.0269(7) Uani 1 1 d .
C19 C -0.2070(4) 0.2277(4) 0.1832(2) 0.0377(9) Uani 1 1 d .
H19 H -0.2503 0.1553 0.1285 0.045 Uiso 1 1 calc R
C20 C -0.3015(4) 0.2593(4) 0.2595(2) 0.0389(9) Uani 1 1 d .
H20 H -0.4092 0.2072 0.2546 0.047 Uiso 1 1 calc R
C21 C 0.0619(4) 0.2791(4) 0.1064(2) 0.0299(7) Uani 1 1 d .
H21A H 0.1726 0.2944 0.1308 0.036 Uiso 1 1 calc R
H21B H 0.0308 0.1707 0.0716 0.036 Uiso 1 1 calc R
C22 C 0.0906(3) 0.5526(3) 0.0866(2) 0.0225(6) Uani 1 1 d .
H22A H 0.1930 0.5787 0.1227 0.027 Uiso 1 1 calc R
H22B H 0.0063 0.5748 0.1299 0.027 Uiso 1 1 calc R
C23 C 0.0978(3) 0.6523(3) 0.0145(2) 0.0246(7) Uani 1 1 d .
H23A H 0.1211 0.7628 0.0461 0.029 Uiso 1 1 calc R
H23B H 0.1843 0.6327 -0.0277 0.029 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 O7 93.34(9) 1_545 2_466
O4 Co1 O6 88.15(10) 1_545 .
O7 Co1 O6 164.82(9) 2_466 .
O4 Co1 N1 107.94(10) 1_545 .
O7 Co1 N1 100.14(10) 2_466 .
O6 Co1 N1 93.74(10) . .
O4 Co1 O3 164.79(8) 1_545 2_476
O7 Co1 O3 87.32(10) 2_466 2_476
O6 Co1 O3 87.34(11) . 2_476
N1 Co1 O3 86.85(10) . 2_476
O4 Co1 Co1 94.74(7) 1_545 2_466
O7 Co1 Co1 87.54(8) 2_466 2_466
O6 Co1 Co1 77.28(8) . 2_466
N1 Co1 Co1 155.42(7) . 2_466
O3 Co1 Co1 70.10(7) 2_476 2_466
C1 O2 H2 109.5 . .
C5 O3 Co1 138.6(2) . 2_476
C5 O4 Co1 111.5(2) . 1_565
C7 O5 C9 115.5(2) . .
C15 O6 Co1 131.0(2) . .
C15 O7 Co1 118.6(2) . 2_466
C16 N1 C20 117.5(3) . .
C16 N1 Co1 121.7(2) . .
C20 N1 Co1 120.8(2) . .
C23 N2 C22 108.6(2) 2_565 .
C23 N2 C21 112.7(2) 2_565 .
C22 N2 C21 113.7(2) . .
O1 C1 O2 124.4(3) . .
O1 C1 C2 123.7(3) . .
O2 C1 C2 111.8(3) . .
C3 C2 C8 120.2(3) . .
C3 C2 C1 120.5(3) . .
C8 C2 C1 119.1(3) . .
C4 C3 C2 119.9(3) . .
C4 C3 H3 120.1 . .
C2 C3 H3 120.1 . .
C3 C4 C6 120.5(3) . .
C3 C4 C5 120.2(3) . .
C6 C4 C5 119.0(3) . .
O3 C5 O4 125.0(3) . .
O3 C5 C4 116.9(3) . .
O4 C5 C4 118.0(3) . .
C7 C6 C4 119.2(3) . .
C7 C6 H6 120.4 . .
C4 C6 H6 120.4 . .
C6 C7 O5 121.6(3) . .
C6 C7 C8 121.4(3) . .
O5 C7 C8 117.0(3) . .
C7 C8 C2 118.6(3) . .
C7 C8 H8 120.7 . .
C2 C8 H8 120.7 . .
C10 C9 C14 121.0(3) . .
C10 C9 O5 117.5(3) . .
C14 C9 O5 121.4(3) . .
C9 C10 C11 120.1(3) . .
C9 C10 H10 120.0 . .
C11 C10 H10 120.0 . .
C12 C11 C10 120.0(4) . .
C12 C11 H11 120.0 . .
C10 C11 H11 120.0 . .
C11 C12 C13 119.4(3) . .
C11 C12 H12 120.3 . .
C13 C12 H12 120.3 . .
C12 C13 C14 121.9(3) . .
C12 C13 H13 119.0 . .
C14 C13 H13 119.0 . .
C9 C14 C13 117.3(3) . .
C9 C14 C15 124.4(3) . .
C13 C14 C15 118.3(3) . .
O7 C15 O6 125.5(3) . .
O7 C15 C14 118.8(3) . .
O6 C15 C14 115.7(3) . .
N1 C16 C17 122.8(3) . .
N1 C16 H16 118.6 . .
C17 C16 H16 118.6 . .
C18 C17 C16 120.2(3) . .
C18 C17 H17 119.9 . .
C16 C17 H17 119.9 . .
C17 C18 C19 117.1(3) . .
C17 C18 C21 121.1(3) . .
C19 C18 C21 121.8(3) . .
C20 C19 C18 119.3(3) . .
C20 C19 H19 120.4 . .
C18 C19 H19 120.4 . .
N1 C20 C19 123.1(3) . .
N1 C20 H20 118.4 . .
C19 C20 H20 118.4 . .
N2 C21 C18 114.4(3) . .
N2 C21 H21A 108.7 . .
C18 C21 H21A 108.7 . .
N2 C21 H21B 108.7 . .
C18 C21 H21B 108.7 . .
H21A C21 H21B 107.6 . .
N2 C22 C23 110.7(2) . .
N2 C22 H22A 109.5 . .
C23 C22 H22A 109.5 . .
N2 C22 H22B 109.5 . .
C23 C22 H22B 109.5 . .
H22A C22 H22B 108.1 . .
N2 C23 C22 110.4(2) 2_565 .
N2 C23 H23A 109.6 2_565 .
C22 C23 H23A 109.6 . .
N2 C23 H23B 109.6 2_565 .
C22 C23 H23B 109.6 . .
H23A C23 H23B 108.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O4 2.009(2) 1_545
Co1 O7 2.024(2) 2_466
Co1 O6 2.028(2) .
Co1 N1 2.053(3) .
Co1 O3 2.083(2) 2_476
Co1 Co1 2.7757(12) 2_466
O1 C1 1.199(4) .
O2 C1 1.324(4) .
O2 H2 0.8200 .
O3 C5 1.257(4) .
O3 Co1 2.083(2) 2_476
O4 C5 1.261(4) .
O4 Co1 2.009(2) 1_565
O5 C7 1.382(3) .
O5 C9 1.400(4) .
O6 C15 1.262(4) .
O7 C15 1.261(4) .
O7 Co1 2.024(2) 2_466
N1 C16 1.324(4) .
N1 C20 1.325(4) .
N2 C23 1.467(4) 2_565
N2 C22 1.474(4) .
N2 C21 1.480(4) .
C1 C2 1.496(4) .
C2 C3 1.390(4) .
C2 C8 1.398(4) .
C3 C4 1.379(4) .
C3 H3 0.9300 .
C4 C6 1.388(4) .
C4 C5 1.497(4) .
C6 C7 1.381(4) .
C6 H6 0.9300 .
C7 C8 1.387(4) .
C8 H8 0.9300 .
C9 C10 1.378(5) .
C9 C14 1.382(4) .
C10 C11 1.382(5) .
C10 H10 0.9300 .
C11 C12 1.370(5) .
C11 H11 0.9300 .
C12 C13 1.372(5) .
C12 H12 0.9300 .
C13 C14 1.397(4) .
C13 H13 0.9300 .
C14 C15 1.492(4) .
C16 C17 1.374(4) .
C16 H16 0.9300 .
C17 C18 1.364(4) .
C17 H17 0.9300 .
C18 C19 1.385(5) .
C18 C21 1.514(4) .
C19 C20 1.376(4) .
C19 H19 0.9300 .
C20 H20 0.9300 .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 C23 1.503(4) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 N2 1.467(4) 2_565
C23 H23A 0.9700 .
C23 H23B 0.9700 .
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
O4 Co1 O6 C15 -93.7(3) 1_545 .
O7 Co1 O6 C15 2.2(5) 2_466 .
N1 Co1 O6 C15 158.4(3) . .
O3 Co1 O6 C15 71.8(3) 2_476 .
Co1 Co1 O6 C15 1.6(3) 2_466 .
O4 Co1 N1 C16 -77.0(2) 1_545 .
O7 Co1 N1 C16 -173.9(2) 2_466 .
O6 Co1 N1 C16 12.2(2) . .
O3 Co1 N1 C16 99.4(2) 2_476 .
Co1 Co1 N1 C16 79.4(3) 2_466 .
O4 Co1 N1 C20 106.8(3) 1_545 .
O7 Co1 N1 C20 9.9(3) 2_466 .
O6 Co1 N1 C20 -163.9(3) . .
O3 Co1 N1 C20 -76.8(3) 2_476 .
Co1 Co1 N1 C20 -96.7(3) 2_466 .
O1 C1 C2 C3 173.1(3) . .
O2 C1 C2 C3 -3.8(4) . .
O1 C1 C2 C8 -1.6(5) . .
O2 C1 C2 C8 -178.5(3) . .
C8 C2 C3 C4 3.1(4) . .
C1 C2 C3 C4 -171.6(3) . .
C2 C3 C4 C6 -2.6(4) . .
C2 C3 C4 C5 171.3(3) . .
Co1 O3 C5 O4 1.1(5) 2_476 .
Co1 O3 C5 C4 -176.1(2) 2_476 .
Co1 O4 C5 O3 -2.5(4) 1_565 .
Co1 O4 C5 C4 174.71(19) 1_565 .
C3 C4 C5 O3 2.2(4) . .
C6 C4 C5 O3 176.3(3) . .
C3 C4 C5 O4 -175.2(3) . .
C6 C4 C5 O4 -1.1(4) . .
C3 C4 C6 C7 -0.6(4) . .
C5 C4 C6 C7 -174.7(2) . .
C4 C6 C7 O5 -179.3(2) . .
C4 C6 C7 C8 3.4(4) . .
C9 O5 C7 C6 18.7(4) . .
C9 O5 C7 C8 -163.9(3) . .
C6 C7 C8 C2 -2.9(4) . .
O5 C7 C8 C2 179.7(2) . .
C3 C2 C8 C7 -0.4(4) . .
C1 C2 C8 C7 174.4(2) . .
C7 O5 C9 C10 75.1(4) . .
C7 O5 C9 C14 -107.4(3) . .
C14 C9 C10 C11 -0.9(6) . .
O5 C9 C10 C11 176.5(3) . .
C9 C10 C11 C12 -2.8(6) . .
C10 C11 C12 C13 3.2(6) . .
C11 C12 C13 C14 0.1(5) . .
C10 C9 C14 C13 4.0(5) . .
O5 C9 C14 C13 -173.3(3) . .
C10 C9 C14 C15 -175.5(3) . .
O5 C9 C14 C15 7.1(5) . .
C12 C13 C14 C9 -3.7(5) . .
C12 C13 C14 C15 175.9(3) . .
Co1 O7 C15 O6 2.4(4) 2_466 .
Co1 O7 C15 C14 -179.21(19) 2_466 .
Co1 O6 C15 O7 -3.0(5) . .
Co1 O6 C15 C14 178.58(19) . .
C9 C14 C15 O7 23.4(4) . .
C13 C14 C15 O7 -156.2(3) . .
C9 C14 C15 O6 -158.1(3) . .
C13 C14 C15 O6 22.4(4) . .
C20 N1 C16 C17 0.9(5) . .
Co1 N1 C16 C17 -175.4(2) . .
N1 C16 C17 C18 -0.1(5) . .
C16 C17 C18 C19 -0.9(5) . .
C16 C17 C18 C21 178.4(3) . .
C17 C18 C19 C20 1.2(5) . .
C21 C18 C19 C20 -178.1(3) . .
C16 N1 C20 C19 -0.6(5) . .
Co1 N1 C20 C19 175.8(3) . .
C18 C19 C20 N1 -0.5(6) . .
C23 N2 C21 C18 -69.8(3) 2_565 .
C22 N2 C21 C18 54.3(4) . .
C17 C18 C21 N2 -91.1(4) . .
C19 C18 C21 N2 88.1(4) . .
C23 N2 C22 C23 -58.7(3) 2_565 .
C21 N2 C22 C23 175.0(2) . .
N2 C22 C23 N2 59.8(3) . 2_565
