Novel Three-Dimensional Cage Assembly of a μ4-Carbonato-Bridged Cobalt(II) Compound [Co2(bpm)(H2O)2(CO3)(OH)]NO3.4H2O
Donatella Armentano; Giovanni De Munno; Francesc Lloret; Miguel Julve; Inorganic Chemistry 38 (1999) 3744–3747; doi:10.1021/ic981323n

data_4322172
_publ_contact_author
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     Prof. G. De Munno
     Dipartimento di Chimica
     Universit\'a della Calabria
     I-87030 Arcavacata di Rende, Cosenza
     Italy
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_publ_contact_author_email       demunno@unical.it
_publ_contact_author_fax         '39 984 492044'
_publ_contact_author_phone       '39 984 492068'
_publ_section_title
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 Novel Three-Dimensional Cage Assembly of a \m4-Carbonato-Bridged
 Cobalt(II) Compound [Co2(bpm)(H2O)2(CO3)(OH)]NO3.4H2O
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3744
_journal_page_last               3747
_journal_paper_doi               10.1021/ic981323n
_journal_volume                  38
_journal_year                    1999
_chemical_compound_source        'chemical synthesis'
_chemical_formula_moiety         '[Co2(bpm)(H2O)2(CO3)(OH)]NO3.4H2O'
_chemical_formula_sum            'C9 H19 Co2 N5 O13'
_chemical_formula_weight         523.1
_space_group_IT_number           87
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_space_group_name_H-M   'I 4/m'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   16.444(3)
_cell_length_b                   16.444(3)
_cell_length_c                   14.178(5)
_cell_measurement_radiation      'Mo K\a'
_cell_measurement_temperature    295
_cell_measurement_wavelength     0.710730
_cell_volume                     3833.8(17)
_computing_cell_refinement       'Siemens P3/V'
_computing_data_collection       'Siemens P3/V,(VMS vers 4.21/V, 1990)'
_computing_data_reduction
'Siemens SHELXTL-PLUS,(VMS vers 4.21/V , 1990)'
_computing_molecular_graphics    'Siemens XP'
_computing_publication_material  'Siemens SHELXTL-PLUS and PARST'
_computing_structure_refinement  'Siemens SHELXTL-PLUS'
_computing_structure_solution    'Siemens SHELXTL-PLUS'
_diffrn_ambient_temperature      295
_diffrn_measurement_device       'Siemens R3m/V diffractometer'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  'highly-oriented graphite crystal'
_diffrn_radiation_source         'fine-focus xray_tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.710730
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3214
_diffrn_reflns_theta_max         27.0
_diffrn_reflns_theta_min         1.5
_exptl_absorpt_coefficient_mu    18.00
_exptl_absorpt_correction_type   semi-empirical
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.813
_exptl_crystal_description       polyhedral
_exptl_crystal_F_000             2128
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.50
_refine_diff_density_min         -2.27
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.537
_refine_ls_hydrogen_treatment    '"riding model" with fixed isotropic U'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     115
_refine_ls_number_reflns         1209
_refine_ls_R_factor_all          17.48
_refine_ls_R_factor_obs          9.49
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/(\s^2^(F)+ 0.0070*F^2^))'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         19.83
_refine_ls_wR_factor_obs         14.78
_reflns_number_observed          1209
_reflns_number_total             2900
_reflns_observed_criterion       >3\s(I)
_cod_data_source_file            ic981323n.cif
_cod_data_source_block           C9H19Co2N5O13
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/(\s^2^(F)+ 0.0070*F^2^))' 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^(F)+
0.0070*F^2^))'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3834(2)
_cod_database_code               4322172