Two-Dimensional Assembling of (2,2'-Bipyrimidine)bis(oxalato)chromate(III) Units through Alkaline Cations
Giovanni De Munno; Donatella Armentano; Miguel Julve; Francesc Lloret; Rodrigue Lescouëzec; Juan Faus; Inorganic Chemistry 38 (1999) 2234–2237; doi:10.1021/ic981232q

data_4321959
_publ_contact_author
;
     Prof. G. De Munno
     Dipartimento di Chimica
     Universit\'a della Calabria
     I-87030 Arcavacata di Rende, Cosenza
     Italy
;
_publ_contact_author_email       demunno@unical.it
_publ_contact_author_fax         '39 984 492044'
_publ_contact_author_phone       '39 984 492068'
_publ_section_title
;
 Two-Dimensional Assembling of
 (2,2'-Bipyrimidine)bis(oxalato)chromate(III) Units through Alkaline
 Cations
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2234
_journal_page_last               2237
_journal_paper_doi               10.1021/ic981232q
_journal_volume                  38
_journal_year                    1999
_chemical_compound_source        'chemical synthesis'
_chemical_formula_moiety         '[CrNa(bpym)(ox)2]5H2O'
_chemical_formula_sum            'C12 H6 Cr N4 Na O13'
_chemical_formula_weight         489.2
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_cell_angle_alpha                90.
_cell_angle_beta                 103.33(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   9.886(3)
_cell_length_b                   17.388(5)
_cell_length_c                   6.029(2)
_cell_measurement_radiation      'Mo K\a'
_cell_measurement_temperature    295
_cell_measurement_wavelength     0.710730
_cell_volume                     1008.5(5)
_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_av_R_equivalents  2.15
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            2630
_diffrn_reflns_theta_max         27.0
_diffrn_reflns_theta_min         1.5
_exptl_absorpt_coefficient_mu    6.6337
_exptl_absorpt_correction_T_max  0.892
_exptl_absorpt_correction_T_min  0.569
_exptl_absorpt_correction_type   semi-empirical
_exptl_crystal_colour            pink_violet
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_description       rhombus
_exptl_crystal_F_000             490
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.80
_refine_diff_density_min         -1.93
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.89
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         2159
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          4.98
_refine_ls_R_factor_obs          4.80
_refine_ls_shift/esd_max         0.003
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/(\s^2^(F)+ 0.0050*F^2^))'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         6.88
_refine_ls_wR_factor_obs         6.47
_reflns_number_observed          2159
_reflns_number_total             2225
_reflns_observed_criterion       >3\s(I)
_cod_data_source_file            ic981232q_2.cif
_cod_data_source_block           (2)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/(\s^2^(F)+ 0.0050*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)+
0.0050*F^2^))'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1008.4(5)
_cod_original_sg_symbol_H-M      'C 1 2/m 1'
_cod_database_code               4321959