A Coordination Polymer of Cobalt(II)-Glutarate: Two-Dimensional Interlocking Structure by Dicarboxylate Ligands with Two Different Conformations
Lee; Kim; Duk-Young Jung; Inorganic Chemistry 41 (2002) 501–506; doi:10.1021/ic010861o

data_4317505
_publ_section_title
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 A Coordination Polymer of Cobalt(II)-Glutarate: Two-Dimensional
 Interlocking Structure by Dicarboxylate Ligands with Two Different
 Conformations
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              501
_journal_page_last               506
_journal_paper_doi               10.1021/ic010861o
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C5 H6 Co O4'
_chemical_formula_weight         189.03
_chemical_name_common            Co[O2C(CH2)3CO2]
_chemical_name_systematic
;
  cobalt glutarate
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.50(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.002(3)
_cell_length_b                   4.8064(10)
_cell_length_c                   9.274(3)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      12.57
_cell_measurement_theta_min      5.10
_cell_volume                     624.1(3)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '/w 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  0.0207
_diffrn_reflns_av_sigmaI/netI    0.0289
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            1172
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         2.91
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.693
_exptl_absorpt_correction_T_max  0.1635
_exptl_absorpt_correction_T_min  0.1179
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    2.012
_exptl_crystal_description       plate
_exptl_crystal_F_000             380
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.835
_refine_diff_density_min         -0.859
_refine_diff_density_rms         0.168
_refine_ls_extinction_coef       0.0446(63)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.078
_refine_ls_goodness_of_fit_obs   1.086
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     117
_refine_ls_number_reflns         1083
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.235
_refine_ls_restrained_S_obs      1.086
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_obs          0.0480
_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^)+(0.0986P)^2^+0.5619P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1601
_refine_ls_wR_factor_obs         0.1316
_reflns_number_observed          961
_reflns_number_total             1093
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic010861o.cif
_cod_data_source_block           Co-glutarate
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0986P)^2^+0.5619P] 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^)+(0.0986P)^2^+0.5619P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               4317505