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_7207669
_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            'C48 H48 Co2 N4 O6'
_chemical_formula_weight         894.76
_chemical_name_common            (Co2(biphen)2(py)4).2EtOH
_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       '\w 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/[\s^2^(Fo^2^)+(0.0387P)^2^+1.2875P] where P=(Fo^2^+2Fc^2^)/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