Transition metal dipicolinates as designer T-shaped building blocks
Felloni, Marina; Blake, Alexander J.; Hubberstey, Peter; Teat, Simon J.; Wilson, Claire; Schröder, Martin; CrystEngComm 12 (2010) 1576–; doi:10.1039/b915440j

data_7211832
_publ_section_title
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 Transition metal dipicolinates as designer T-shaped building blocks
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_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              1576
_journal_paper_doi               10.1039/b915440j
_journal_volume                  12
_journal_year                    2010
_chemical_compound_source        'diffusion of ether in mother liquor'
_chemical_formula_moiety         'C11 H17 Co N O7 S2'
_chemical_formula_sum            'C11 H17 Co N O7 S2'
_chemical_formula_weight         398.31
_chemical_name_common            Co(II)(dipic)(H2O)(dmso)2
_chemical_name_systematic
;
Cobalt(II) dipicolinate water solvate dimethylsulfoxide bis-solvate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens
;
aromatic Hs placed geometrically; water Hs from q-peaks list;
dmso Hs from delta F synthesis
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   'difference Fourier methods'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 103.865(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.8087(14)
_cell_length_b                   11.592(2)
_cell_length_c                   14.463(2)
_cell_measurement_reflns_used    39
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      17
_cell_measurement_theta_min      13
_cell_volume                     1596.6(4)
_computing_cell_refinement       STADI-4
_computing_data_collection       'STADI-4 (Stoe & Cie, 1997a)'
_computing_data_reduction        'X-RED version 1.09 (Stoe & Cie, 1997b)'
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1994)'
_computing_publication_material  'SHELXL93; PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 2008)'
_computing_structure_solution
'SHELXS97 (Sheldrick, 2008); SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Stoe Stadi-4 four-circle'
_diffrn_measurement_method       omega-theta
_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  0.042
_diffrn_reflns_av_sigmaI/netI    0.042
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            3021
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         2.77
_diffrn_standards_decay_%        'random variation +/- 2.1'
_exptl_absorpt_coefficient_mu    1.367
_exptl_absorpt_correction_T_max  0.648
_exptl_absorpt_correction_T_min  0.544
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.657
_exptl_crystal_description       block
_exptl_crystal_F_000             820
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.36
_refine_diff_density_min         -0.32
_refine_diff_density_rms         0.07
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.083
_refine_ls_goodness_of_fit_obs   1.099
_refine_ls_hydrogen_treatment
;
aromatic Hs refined by riding model; water Hs refined with restraints;
dmso Hs refined as rigid rotators
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         1573
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.106
_refine_ls_restrained_S_obs      1.099
_refine_ls_R_factor_all          0.0291
_refine_ls_R_factor_obs          0.0257
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0231P)^2^+1.9438P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_wR_factor_all         0.0671
_refine_ls_wR_factor_obs         0.0640
_reflns_number_observed          1461
_reflns_number_total             1579
_reflns_observed_criterion       I>2sigma(I)
_cod_data_source_file            b915440j.txt
_cod_data_source_block           COPYDM_Complex_1
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
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_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7211832