First metal complexes of 6,6'-dihydroxy-2,2'-bipyridine: from molecular wires to applications in carbonylation catalysis.
Conifer, Christopher M.; Taylor, Russell A.; Law, David J.; Sunley, Glenn J.; White, Andrew J. P.; Britovsek, George J. P.; Dalton transactions (Cambridge, England : 2003) 40 (2011) 1031–1033; doi:10.1039/c0dt01526a

data_7015015
_publ_section_title
;
 First metal complexes of 6,6'-dihydroxy-2,2'-bipyridine: from
 molecular wires to applications in carbonylation catalysis.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1031
_journal_page_last               1033
_journal_paper_doi               10.1039/c0dt01526a
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety
'C12 H8 N2 O4 Rh, F6 Sb, 2.4(C3 H6 O), 0.6(C4 H10 O)'
_chemical_formula_sum            'C21.6 H28.4 F6 N2 O7 Rh Sb'
_chemical_formula_weight         766.72
_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                97.653(3)
_cell_angle_beta                 98.711(3)
_cell_angle_gamma                109.593(3)
_cell_formula_units_Z            10
_cell_length_a                   16.5179(5)
_cell_length_b                   18.8624(6)
_cell_length_c                   24.3868(7)
_cell_measurement_reflns_used    13881
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      71.1900
_cell_measurement_theta_min      2.5333
_cell_volume                     6936.2(4)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 8.2556
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'OD Xcalibur PX Ultra'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0792
_diffrn_reflns_av_sigmaI/netI    0.0725
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            100324
_diffrn_reflns_theta_full        71.00
_diffrn_reflns_theta_max         71.41
_diffrn_reflns_theta_min         2.54
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    13.296
_exptl_absorpt_correction_T_max  0.640
_exptl_absorpt_correction_T_min  0.140
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May 6 2009,17:20:42)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.836
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'platy needles'
_exptl_crystal_F_000             3780
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.04
_platon_squeeze_details
;
Before SQUEEZE, 9 Me2CO and 2Et2O had been identified.
SQUEEZE suggested 1005 e/cell, or 503 e/asu
Me2CO = 32e, Et2O = 42e.
4.5Me2CO + 1Et2O = 186. 2.7 X 186 = 502.
So, 502 e/asu is close to 12Me2CO + 3Et2O, and retains a similar
ratio to that seen before SQUEEZE.
;
_refine_diff_density_max         1.218
_refine_diff_density_min         -0.870
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.785
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1305
_refine_ls_number_reflns         26538
_refine_ls_number_restraints     10038
_refine_ls_restrained_S_all      0.928
_refine_ls_R_factor_all          0.0975
_refine_ls_R_factor_gt           0.0507
_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^)+(0.0713P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1193
_refine_ls_wR_factor_ref         0.1305
_reflns_number_gt                12345
_reflns_number_total             26538
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT01526A.TXT
_cod_data_source_block           '[Rh(1)(CO)2](SbF6)'
_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_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C21.60 H28.40 F6 N2 O7 Rh Sb'
_cod_database_code               7015015