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_7009132
_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         '[Mn(H2O)6(1-Mecyt)6](ClO4)2.H2O'
_chemical_formula_sum            'C30 H56 Cl2 Mn N18 O21'
_chemical_formula_weight         1130.8
_chemical_name_systematic        ?
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.
_cell_angle_beta                 104.78(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   7.511(2)
_cell_length_b                   32.346(6)
_cell_length_c                   10.526(3)
_cell_measurement_radiation      'Mo K\a'
_cell_measurement_temperature    295
_cell_measurement_wavelength     0.710730
_cell_volume                     2472.7(11)
_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
_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       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5622
_diffrn_reflns_theta_max         26.0
_diffrn_reflns_theta_min         1.5
_exptl_absorpt_coefficient_mu    4.68
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1178
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.37
_refine_diff_density_min         -0.32
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.40
_refine_ls_hydrogen_treatment    '"riding model" with fixed isotropic U'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         2234
_refine_ls_R_factor_all          11.58
_refine_ls_R_factor_obs          5.53
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/(\s^2^(F)+ 0.0008*F^2^))'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         7.37
_refine_ls_wR_factor_obs         6.33
_reflns_number_observed          2234
_reflns_number_total             4886
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            a908901b.txt
_cod_data_source_block           (1)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/(\s^2^(F)+ 0.0008*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)+
0.0008*F^2^))'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 1 2/m 1'
_cod_database_code               7009132