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_7207672
_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            'C50 H47 Co N5 O7'
_chemical_formula_weight         888.86
_chemical_name_common            (Co(L1H)(L2)2(NO3)).(L1H2)
_chemical_name_systematic
;
?
;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.03(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.572(2)
_cell_length_b                   13.755(3)
_cell_length_c                   15.127(3)
_cell_measurement_reflns_used    1620
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      2.9559
_cell_volume                     2194.3(8)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
1 omega -40.00 51.00 1.0000 85.0000
omega____ theta____ kappa____ phi______ frames
- -18.3278 52.0000 -67.0000 91
2 omega -89.00 7.00 1.0000 85.0000
omega____ theta____ kappa____ phi______ frames
- -18.3278 -37.0000 120.0000 96
3 omega -4.00 25.00 1.0000 85.0000
omega____ theta____ kappa____ phi______ frames
- 18.7966 -37.0000 -60.0000 29
;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0176813000
_diffrn_orient_matrix_UB_12      0.0435389000
_diffrn_orient_matrix_UB_13      0.0227707000
_diffrn_orient_matrix_UB_21      0.0593842000
_diffrn_orient_matrix_UB_22      -0.0008329000
_diffrn_orient_matrix_UB_23      -0.0190245000
_diffrn_orient_matrix_UB_31      -0.0260208000
_diffrn_orient_matrix_UB_32      0.0276036000
_diffrn_orient_matrix_UB_33      -0.0365211000
_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  0.0860
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            9904
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.9559
_exptl_absorpt_coefficient_mu    0.450
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94121
_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    1.345
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Parallelepiped
_exptl_crystal_F_000             930
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.981
_refine_diff_density_min         -0.487
_refine_diff_density_rms         0.088
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     571
_refine_ls_number_reflns         5134
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.1213
_refine_ls_R_factor_gt           0.0736
_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^)+(0.0408P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1271
_refine_ls_wR_factor_ref         0.1542
_reflns_number_gt                3308
_reflns_number_total             5134
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25047k.txt
_cod_data_source_block           nb242d2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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        2194.2(8)
_cod_original_sg_symbol_H-M      Pc
_cod_database_code               7207672