New supramolecular complexes of manganese(II) and cobalt(II) with nucleic bases. Crystal structures of [M(H2O)6(1-Mecyt)6][ClO4]2·H2O, [Co(1-Mecyt)4][ClO4]2 and [M(H2O)4(cyt)2][ClO4]2·2cyt·2H2O [M = CoII or MnII; cyt = cytosine; 1-Mecyt = 1-methylcytosine]
De Munno, Giovanni; Medaglia, Marcella; Armentano, Donatella; Anastassopoulou, Jane; Theophanides, Theophilos; Journal of the Chemical Society, Dalton Transactions  (2000) 1625–; doi:10.1039/a908901b

data_7009134
_publ_section_title
;
 New supramolecular complexes of manganese(II) and cobalt(II) with
 nucleic bases. Crystal structures of
 [M(H2O)6(1-Mecyt)6][ClO4]2&#x00B7;H2O, [Co(1-Mecyt)4][ClO4]2 and
 [M(H2O)4(cyt)2][ClO4]2&#x00B7;2cyt&#x00B7;2H2O [M&#x2005;=&#x2005;CoII
 or MnII; cyt&#x2005;=&#x2005;cytosine;
 1-Mecyt&#x2005;=&#x2005;1-methylcytosine]
;
_journal_issue                   10
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1625
_journal_paper_doi               10.1039/a908901b
_journal_year                    2000
_chemical_compound_source        'chemical synthesis'
_chemical_formula_moiety         '[Co(1-Mecyt)4](ClO4)2'
_chemical_formula_sum            'C20 H28 Cl2 Co N12 O12'
_chemical_formula_weight         758.4
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   13.737(2)
_cell_length_b                   13.737(2)
_cell_length_c                   16.131(3)
_cell_measurement_radiation      'Mo K\a'
_cell_measurement_temperature    295
_cell_measurement_wavelength     0.710730
_cell_volume                     3044.0(8)
_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       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1967
_diffrn_reflns_theta_max         27.0
_diffrn_reflns_theta_min         1.5
_exptl_absorpt_coefficient_mu    8.2000
_exptl_crystal_colour            'dark pink'
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_description       polyhedral
_exptl_crystal_F_000             1556
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.44
_refine_diff_density_min         -0.58
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.29
_refine_ls_hydrogen_treatment    '"riding model" with fixed isotropic U'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     107
_refine_ls_number_reflns         1312
_refine_ls_R_factor_all          5.98
_refine_ls_R_factor_obs          4.69
_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)+ 0.0018*F^2^))'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         7.96
_refine_ls_wR_factor_obs         6.80
_reflns_number_observed          1312
_reflns_number_total             1676
_reflns_observed_criterion       >3\s(I)
_cod_data_source_file            a908901b.txt
_cod_data_source_block           (3)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/(\s^2^(F)+ 0.0018*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)+
0.0018*F^2^))'.

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

2018-03-05
Z value changed to be consistent with given formula
                                      miguel
;
_cod_original_sg_symbol_H-M      I4/m
_cod_original_formula_units_Z    1
_cod_database_code               7009134