Old dog, new tricks: 2,2′-biphenol as a bridging and book-end ligand in discrete and extended Co(ii) architectures
Berg, Nelly; Taylor, Stephanie M.; Prescimone, Alessandro; Brechin, Euan. K.; Jones, Leigh F.; CrystEngComm 14 (2012) 2732–; doi:10.1039/c2ce25047k

data_7207670
_publ_section_title
;
 Old dog, new tricks: 2,2&#x2032;-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            'C72 H64 Co2 N4 O8'
_chemical_formula_weight         1231.13
_chemical_name_common            ?[Co2(Biphen)2(3-pic)4].2(BiphenH2)
_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                111.49(3)
_cell_angle_beta                 113.74(3)
_cell_angle_gamma                95.46(3)
_cell_formula_units_Z            1
_cell_length_a                   11.119(2)
_cell_length_b                   12.486(3)
_cell_length_c                   13.342(3)
_cell_measurement_reflns_used    5715
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      2.8831
_cell_volume                     1512.3(9)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug 2 2010,13:00:58)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug 2 2010,13:00:58)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug 2 2010,13:00:58)
;
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
1 omega -21.00 22.00 1.0000 39.0300
omega____ theta____ kappa____ phi______ frames
- -18.3278 -101.0000 175.0000 43
2 omega -18.00 10.00 1.0000 39.0300
omega____ theta____ kappa____ phi______ frames
- -18.3278 -101.0000 79.0000 28
3 omega -2.00 61.00 1.0000 39.0300
omega____ theta____ kappa____ phi______ frames
- 18.6403 -101.0000 -4.0000 63
4 omega 39.00 86.00 1.0000 39.0300
omega____ theta____ kappa____ phi______ frames
- 18.6403 179.0000 150.0000 47
5 omega -4.00 86.00 1.0000 39.0300
omega____ theta____ kappa____ phi______ frames
- 18.6403 37.0000 -60.0000 90
6 omega 65.00 90.00 1.0000 39.0300
omega____ theta____ kappa____ phi______ frames
- 18.6403 37.0000 -150.0000 25
7 omega -51.00 35.00 1.0000 39.0300
omega____ theta____ kappa____ phi______ frames
- 18.6403 -37.0000 120.0000 86
;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0572385000
_diffrn_orient_matrix_UB_12      -0.0404884000
_diffrn_orient_matrix_UB_13      -0.0566105000
_diffrn_orient_matrix_UB_21      0.0343060000
_diffrn_orient_matrix_UB_22      -0.0452570000
_diffrn_orient_matrix_UB_23      -0.0031788000
_diffrn_orient_matrix_UB_31      -0.0288506000
_diffrn_orient_matrix_UB_32      -0.0192054000
_diffrn_orient_matrix_UB_33      0.0314026000
_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  0.0239
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12216
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.8831
_exptl_absorpt_coefficient_mu    0.610
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95165
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug 2 2010,13:00:58)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Parallelepiped
_exptl_crystal_F_000             642
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.283
_refine_diff_density_min         -0.347
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         5527
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0337
_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/[\s^2^(Fo^2^)+(0.0381P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0767
_refine_ls_wR_factor_ref         0.0811
_reflns_number_gt                4451
_reflns_number_total             5527
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25047k.txt
_cod_data_source_block           nb240j2
_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        1512.3(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7207670