Hydrogen-Bonding Cavities about Metal Ions: Synthesis, Structure, and Physical Properties for a Series of Monomeric M-OH Complexes Derived from Water
Cora E. MacBeth; Brian S. Hammes; Victor G. Young,; A. S. Borovik; Inorganic Chemistry 40 (2001) 4733–4741; doi:10.1021/ic010250w

data_4320196
_publ_section_title
;
 Hydrogen-Bonding Cavities about Metal Ions: Synthesis, Structure, and
 Physical Properties for a Series of Monomeric M-OH Complexes Derived from
 Water
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4733
_journal_page_last               4741
_journal_paper_doi               10.1021/ic010250w
_journal_volume                  40
_journal_year                    2001
_chemical_compound_source
'B. Hammes/Prof. A. Borovik - Univ. of Kansas'
_chemical_formula_sum            'C21 H43 Co K N7 O4'
_chemical_formula_weight         555.65
_chemical_name_common            98047
_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
_cell_angle_alpha                94.319(1)
_cell_angle_beta                 95.146(1)
_cell_angle_gamma                98.003(1)
_cell_formula_units_Z            2
_cell_length_a                   10.7774(3)
_cell_length_b                   11.3017(3)
_cell_length_c                   11.7250(2)
_cell_measurement_temperature    173(2)
_cell_volume                     1402.94(6)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_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  0.0348
_diffrn_reflns_av_sigmaI/netI    0.0739
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8056
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    0.798
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.560
_exptl_absorpt_correction_type   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_description       Plate
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.500
_refine_diff_density_min         -0.447
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.989
_refine_ls_goodness_of_fit_obs   1.061
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         4826
_refine_ls_number_restraints     52
_refine_ls_restrained_S_all      1.045
_refine_ls_restrained_S_obs      1.131
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_obs          0.0463
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0535P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1144
_refine_ls_wR_factor_obs         0.1055
_reflns_number_observed          3650
_reflns_number_total             4826
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic010250w_2.cif
_cod_data_source_block           98047
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0535P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0535P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4320196