Network structures with 2,2?-bipyridine-3,3?diol: a discrete Co(III) complex that forms a porous 3-D hydrogen bonded network, and Cu(ii) coordination chains
Stephenson, Maria D.; Hardie, Michaele J.; CrystEngComm 9 (2007) 496–; doi:10.1039/b702509m

data_7202825
_publ_section_title
;
 Network structures with 2,2?-bipyridine-3,3?diol: a discrete Co(III)
 complex that forms a porous 3-D hydrogen bonded network, and Cu(ii)
 coordination chains
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              496
_journal_paper_doi               10.1039/b702509m
_journal_volume                  9
_journal_year                    2007
_chemical_formula_sum            'C30 H21 Co N6 O6'
_chemical_formula_weight         620.46
_chemical_name_common            tris(2,2'-bipyridine-3,3'-diol-H)cobalt(iii)
_chemical_name_systematic        ?
_space_group_IT_number           163
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3 2c'
_symmetry_space_group_name_H-M   'P -3 1 c'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   14.311(2)
_cell_length_b                   14.311(2)
_cell_length_c                   9.5165(19)
_cell_measurement_temperature    150(2)
_cell_volume                     1687.9(5)
_computing_cell_refinement       'DENZO (Nonius)'
_computing_data_collection       'COLLECT (Nonius)'
_computing_data_reduction        'DENZO (Nonius)'
_computing_molecular_graphics    'X-Seed (Barbour)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0948
_diffrn_reflns_av_sigmaI/netI    0.0371
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11083
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         3.92
_exptl_absorpt_coefficient_mu    0.555
_exptl_absorpt_correction_T_max  0.9364
_exptl_absorpt_correction_T_min  0.9116
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SORTAV
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             636
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.953
_refine_diff_density_min         -0.807
_refine_diff_density_rms         0.206
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.358
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     68
_refine_ls_number_reflns         1291
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.358
_refine_ls_R_factor_all          0.1372
_refine_ls_R_factor_gt           0.1321
_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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4540
_refine_ls_wR_factor_ref         0.4634
_reflns_number_gt                1207
_reflns_number_total             1291
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b702509m.txt
_cod_data_source_block           1a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' 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 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1687.8(5)
_cod_original_sg_symbol_H-M      P-31c
_cod_database_code               7202825