#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:00:24 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180407 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/76/7207669.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_7207669
loop_
_publ_author_name
'Berg, Nelly'
'Taylor, Stephanie M.'
'Prescimone, Alessandro'
'Brechin, Euan. K.'
'Jones, Leigh F.'
_publ_section_title
;
 Old dog, new tricks: 2,2′-biphenol as a bridging and book-end
 ligand in discrete and extended Co(ii) architectures
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              2732
_journal_paper_doi               10.1039/c2ce25047k
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C48 H48 Co2 N4 O6'
_chemical_formula_weight         894.76
_chemical_name_common            (Co2(biphen)2(py)4).2EtOH
_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                114.31(3)
_cell_angle_beta                 92.94(3)
_cell_angle_gamma                115.71(3)
_cell_formula_units_Z            1
_cell_length_a                   10.416(2)
_cell_length_b                   11.022(2)
_cell_length_c                   11.536(2)
_cell_measurement_reflns_used    5662
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      3.3669
_cell_volume                     1044.0(6)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.9 (release 08-12-2009 CrysAlis171 .NET)
(compiled Dec 8 2009,17:31:18)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.9 (release 08-12-2009 CrysAlis171 .NET)
(compiled Dec 8 2009,17:31:18)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.9 (release 08-12-2009 CrysAlis171 .NET)
(compiled Dec 8 2009,17:31:18)
;
_computing_molecular_graphics    'ORTEX (P.McArdle, 1995)'
_computing_publication_material  'SHELXL-97/2 (Sheldrick,1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 16.1048
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
1 omega -2.00 87.00 1.0000 25.0000
omega____ theta____ kappa____ phi______ frames
- 19.7341 64.0000 48.0000 89
2 omega 7.00 83.00 1.0000 25.0000
omega____ theta____ kappa____ phi______ frames
- 19.7341 77.0000 -180.0000 76
3 omega -44.00 50.00 1.0000 25.0000
omega____ theta____ kappa____ phi______ frames
- 19.7341 -77.0000 -90.0000 94
4 omega -8.00 32.00 1.0000 25.0000
omega____ theta____ kappa____ phi______ frames
- 19.7341 77.0000 150.0000 40
5 omega 59.00 89.00 1.0000 25.0000
omega____ theta____ kappa____ phi______ frames
- 19.7341 77.0000 150.0000 30
6 omega 56.00 91.00 1.0000 25.0000
omega____ theta____ kappa____ phi______ frames
- 19.7341 37.0000 -30.0000 35
;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0151918000
_diffrn_orient_matrix_UB_12      0.0226206000
_diffrn_orient_matrix_UB_13      -0.0493453000
_diffrn_orient_matrix_UB_21      0.0742284000
_diffrn_orient_matrix_UB_22      0.0165421000
_diffrn_orient_matrix_UB_23      0.0174568000
_diffrn_orient_matrix_UB_31      -0.0213864000
_diffrn_orient_matrix_UB_32      -0.0765715000
_diffrn_orient_matrix_UB_33      -0.0469000000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0154
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8127
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.3669
_exptl_absorpt_coefficient_mu    0.850
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97768
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.9 (release 08-12-2009 CrysAlis171 .NET)
(compiled Dec 8 2009,17:31:18)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             466
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.256
_refine_diff_density_min         -0.873
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         3814
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0347
_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)+(0.0387P)²+1.2875P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0846
_refine_ls_wR_factor_ref         0.0875
_reflns_number_gt                3510
_reflns_number_total             3814
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25047k.txt
_cod_data_source_block           p-1
_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 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1043.9(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7207669
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 0.92873(3) 0.57365(3) 0.60592(3) 0.01607(10) Uani 1 1 d .
N1 N 0.7876(2) 0.6313(2) 0.53727(18) 0.0193(4) Uani 1 1 d .
N2 N 1.0300(2) 0.7930(2) 0.78390(18) 0.0197(4) Uani 1 1 d .
O1 O 0.82081(17) 0.44909(17) 0.68560(15) 0.0210(3) Uani 1 1 d .
O2 O 0.87710(15) 0.38620(16) 0.42566(14) 0.0173(3) Uani 1 1 d .
O3 O 0.70613(14) 0.54241(15) 0.88678(13) 0.0523(5) Uiso 1 1 d .
H3A H 0.6697 0.5425 0.8201 0.063 Uiso 1 1 calc R
C1 C 0.84435(14) 0.33325(15) 0.66829(13) 0.0196(4) Uani 1 1 d R
C2 C 0.93257(14) 0.34911(15) 0.77575(13) 0.0260(5) Uani 1 1 d R
H2 H 0.9749 0.4419 0.8576 0.031 Uiso 1 1 calc R
C3 C 0.9593(3) 0.2330(3) 0.7652(3) 0.0315(6) Uani 1 1 d .
H3 H 1.0200 0.2469 0.8391 0.038 Uiso 1 1 calc R
C4 C 0.8981(3) 0.0972(3) 0.6477(3) 0.0332(6) Uani 1 1 d .
H4 H 0.9152 0.0167 0.6401 0.040 Uiso 1 1 calc R
C5 C 0.8111(3) 0.0797(3) 0.5408(2) 0.0272(5) Uani 1 1 d .
H5 H 0.7691 -0.0142 0.4599 0.033 Uiso 1 1 calc R
C6 C 0.7827(2) 0.1945(2) 0.5471(2) 0.0205(5) Uani 1 1 d .
C7 C 0.6887(2) 0.1641(2) 0.4256(2) 0.0192(4) Uani 1 1 d .
C8 C 0.5500(3) 0.0305(3) 0.3589(2) 0.0259(5) Uani 1 1 d .
H8 H 0.5126 -0.0358 0.3964 0.031 Uiso 1 1 calc R
C9 C 0.4657(3) -0.0078(3) 0.2399(2) 0.0301(6) Uani 1 1 d .
H9 H 0.3705 -0.0976 0.1978 0.036 Uiso 1 1 calc R
C10 C 0.5209(3) 0.0852(3) 0.1825(2) 0.0280(5) Uani 1 1 d .
H10 H 0.4646 0.0582 0.0996 0.034 Uiso 1 1 calc R
C11 C 0.6581(2) 0.2179(3) 0.2457(2) 0.0223(5) Uani 1 1 d .
H11 H 0.6954 0.2817 0.2059 0.027 Uiso 1 1 calc R
C12 C 0.7423(2) 0.2592(2) 0.3673(2) 0.0173(4) Uani 1 1 d .
C13 C 0.7009(3) 0.6677(3) 0.6103(2) 0.0242(5) Uani 1 1 d .
H13 H 0.7130 0.6751 0.6955 0.029 Uiso 1 1 calc R
C14 C 0.5954(3) 0.6948(3) 0.5673(3) 0.0282(5) Uani 1 1 d .
H14 H 0.5365 0.7208 0.6221 0.034 Uiso 1 1 calc R
C15 C 0.5768(3) 0.6835(3) 0.4441(3) 0.0325(6) Uani 1 1 d .
H15 H 0.5029 0.6990 0.4111 0.039 Uiso 1 1 calc R
C16 C 0.6667(2) 0.6495(2) 0.36908(18) 0.0400(7) Uani 1 1 d .
H16 H 0.6581 0.6445 0.2846 0.048 Uiso 1 1 calc R
C17 C 0.7707(2) 0.6226(2) 0.41853(18) 0.0288(5) Uani 1 1 d R
H17 H 0.8315 0.5972 0.3657 0.035 Uiso 1 1 calc R
C18 C 1.0912(3) 0.9181(3) 0.7678(2) 0.0230(5) Uani 1 1 d .
H18 H 1.0711 0.9049 0.6809 0.028 Uiso 1 1 calc R
C19 C 1.1816(3) 1.0647(3) 0.8714(3) 0.0290(5) Uani 1 1 d .
H19 H 1.2224 1.1502 0.8558 0.035 Uiso 1 1 calc R
C20 C 1.2119(3) 1.0852(3) 0.9979(2) 0.0306(6) Uani 1 1 d .
H20 H 1.2741 1.1850 1.0710 0.037 Uiso 1 1 calc R
C21 C 1.1502(3) 0.9579(3) 1.0161(2) 0.0280(5) Uani 1 1 d .
H21 H 1.1693 0.9685 1.1022 0.034 Uiso 1 1 calc R
C22 C 1.0604(2) 0.8148(3) 0.9075(2) 0.0230(5) Uani 1 1 d .
H22 H 1.0182 0.7277 0.9210 0.028 Uiso 1 1 calc R
C50 C 0.6054(3) 0.4106(3) 0.8927(3) 0.0394(6) Uiso 1 1 d .
H50A H 0.5797 0.3181 0.8081 0.047 Uiso 1 1 calc R
H50B H 0.5131 0.4139 0.9033 0.047 Uiso 1 1 calc R
C51 C 0.6667(4) 0.3979(4) 1.0042(3) 0.0473(7) Uiso 1 1 d .
H51A H 0.7496 0.3795 0.9876 0.071 Uiso 1 1 calc R
H51B H 0.5889 0.3121 1.0112 0.071 Uiso 1 1 calc R
H51C H 0.7017 0.4936 1.0871 0.071 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
O1 Co1 O2 126.68(7) . 2_766
O1 Co1 O2 94.08(7) . .
O2 Co1 O2 76.50(8) 2_766 .
O1 Co1 N1 106.95(7) . .
O2 Co1 N1 125.89(7) 2_766 .
O2 Co1 N1 94.73(7) . .
O1 Co1 N2 96.78(7) . .
O2 Co1 N2 90.98(8) 2_766 .
O2 Co1 N2 166.81(7) . .
N1 Co1 N2 89.25(8) . .
C17 N1 C13 117.96(18) . .
C17 N1 Co1 122.63(14) . .
C13 N1 Co1 119.21(15) . .
C18 N2 C22 117.2(2) . .
C18 N2 Co1 116.41(15) . .
C22 N2 Co1 125.22(15) . .
C1 O1 Co1 116.46(11) . .
C12 O2 Co1 131.87(13) . 2_766
C12 O2 Co1 123.26(13) . .
Co1 O2 Co1 103.50(8) 2_766 .
C50 O3 H3A 109.5 . .
O1 C1 C2 118.69(9) . .
O1 C1 C6 122.97(15) . .
C2 C1 C6 118.33(11) . .
C3 C2 C1 121.64(13) . .
C3 C2 H2 119.2 . .
C1 C2 H2 119.2 . .
C4 C3 C2 120.1(2) . .
C4 C3 H3 120.0 . .
C2 C3 H3 120.0 . .
C3 C4 C5 119.1(2) . .
C3 C4 H4 120.5 . .
C5 C4 H4 120.5 . .
C4 C5 C6 122.5(2) . .
C4 C5 H5 118.7 . .
C6 C5 H5 118.7 . .
C5 C6 C1 118.3(2) . .
C5 C6 C7 118.1(2) . .
C1 C6 C7 123.55(18) . .
C8 C7 C12 118.0(2) . .
C8 C7 C6 120.3(2) . .
C12 C7 C6 121.34(19) . .
C9 C8 C7 121.8(2) . .
C9 C8 H8 119.1 . .
C7 C8 H8 119.1 . .
C10 C9 C8 119.6(2) . .
C10 C9 H9 120.2 . .
C8 C9 H9 120.2 . .
C9 C10 C11 120.0(2) . .
C9 C10 H10 120.0 . .
C11 C10 H10 120.0 . .
C10 C11 C12 120.7(2) . .
C10 C11 H11 119.6 . .
C12 C11 H11 119.6 . .
O2 C12 C11 120.0(2) . .
O2 C12 C7 120.12(19) . .
C11 C12 C7 119.9(2) . .
N1 C13 C14 123.0(2) . .
N1 C13 H13 118.5 . .
C14 C13 H13 118.5 . .
C15 C14 C13 118.9(2) . .
C15 C14 H14 120.6 . .
C13 C14 H14 120.6 . .
C16 C15 C14 118.9(2) . .
C16 C15 H15 120.6 . .
C14 C15 H15 120.6 . .
C15 C16 C17 119.15(13) . .
C15 C16 H16 120.4 . .
C17 C16 H16 120.4 . .
N1 C17 C16 122.08(11) . .
N1 C17 H17 119.0 . .
C16 C17 H17 119.0 . .
N2 C18 C19 123.1(2) . .
N2 C18 H18 118.4 . .
C19 C18 H18 118.4 . .
C18 C19 C20 119.0(2) . .
C18 C19 H19 120.5 . .
C20 C19 H19 120.5 . .
C21 C20 C19 118.6(2) . .
C21 C20 H20 120.7 . .
C19 C20 H20 120.7 . .
C20 C21 C22 119.0(2) . .
C20 C21 H21 120.5 . .
C22 C21 H21 120.5 . .
N2 C22 C21 123.0(2) . .
N2 C22 H22 118.5 . .
C21 C22 H22 118.5 . .
O3 C50 C51 112.4(2) . .
O3 C50 H50A 109.1 . .
C51 C50 H50A 109.1 . .
O3 C50 H50B 109.1 . .
C51 C50 H50B 109.1 . .
H50A C50 H50B 107.8 . .
C50 C51 H51A 109.5 . .
C50 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
C50 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 1.9492(16) .
Co1 O2 1.9624(15) 2_766
Co1 O2 2.0653(18) .
Co1 N1 2.0729(19) .
Co1 N2 2.157(2) .
N1 C17 1.330(3) .
N1 C13 1.341(3) .
N2 C18 1.342(3) .
N2 C22 1.341(3) .
O1 C1 1.340(2) .
O2 C12 1.344(3) .
O2 Co1 1.9624(15) 2_766
O3 C50 1.408(3) .
O3 H3A 0.8400 .
C1 C2 1.4061 .
C1 C6 1.414(3) .
C2 C3 1.384(3) .
C2 H2 0.9500 .
C3 C4 1.377(4) .
C3 H3 0.9500 .
C4 C5 1.385(4) .
C4 H4 0.9500 .
C5 C6 1.394(3) .
C5 H5 0.9500 .
C6 C7 1.491(3) .
C7 C8 1.398(3) .
C7 C12 1.405(3) .
C8 C9 1.383(4) .
C8 H8 0.9500 .
C9 C10 1.381(4) .
C9 H9 0.9500 .
C10 C11 1.384(3) .
C10 H10 0.9500 .
C11 C12 1.395(3) .
C11 H11 0.9500 .
C13 C14 1.376(3) .
C13 H13 0.9500 .
C14 C15 1.371(4) .
C14 H14 0.9500 .
C15 C16 1.373(3) .
C15 H15 0.9500 .
C16 C17 1.3943 .
C16 H16 0.9500 .
C17 H17 0.9500 .
C18 C19 1.378(3) .
C18 H18 0.9500 .
C19 C20 1.378(4) .
C19 H19 0.9500 .
C20 C21 1.379(4) .
C20 H20 0.9500 .
C21 C22 1.380(3) .
C21 H21 0.9500 .
C22 H22 0.9500 .
C50 C51 1.491(4) .
C50 H50A 0.9900 .
C50 H50B 0.9900 .
C51 H51A 0.9800 .
C51 H51B 0.9800 .
C51 H51C 0.9800 .
