Supramolecular Assemblies of Nucleobase Derivative 1-Mecyt with Mg(II) and Ni(II) and Solid-State Transformation of Ni(II) Phase: A Comprehensive Evidence of Their Different Reactivity toward 1-Mecyt [1-Mecyt = 1-Methylcytosine]
Mastropietro, Teresa F.; Armentano, Donatella; Marino, Nadia; De Munno, Giovanni; Anastassopoulou, Jane; Theophanides, Theophilos; Crystal Growth & Design 7 (2007) 609–; doi:10.1021/cg060894k

data_4504177
_publ_section_title
;
 Supramolecular Assemblies of Nucleobase Derivative 1-Mecyt with Mg(II)
 and Ni(II) and Solid-State Transformation of Ni(II) Phase:&#x00A0; A
 Comprehensive Evidence of Their Different Reactivity toward 1-Mecyt
 [1-Mecyt = 1-Methylcytosine]
;
_journal_issue                   4
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              609
_journal_paper_doi               10.1021/cg060894k
_journal_volume                  7
_journal_year                    2007
_chemical_formula_sum            'C5 H13 Cl N3 Ni0.5 O4'
_chemical_formula_weight         243.98
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                104.850(10)
_cell_angle_beta                 94.050(10)
_cell_angle_gamma                116.110(10)
_cell_formula_units_Z            2
_cell_length_a                   7.5020(10)
_cell_length_b                   7.5840(10)
_cell_length_c                   10.3830(10)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      15
_cell_volume                     501.16(12)
_computing_cell_refinement       'Bruker P3'
_computing_data_collection       'Bruker P3'
_computing_data_reduction        'Bruker XDISK'
_computing_molecular_graphics    'SHELXTL NT Bruker XP'
_computing_publication_material  'SHELXTL NT Package Bruker'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'R3m/V automatic four-circle diffractometer'
_diffrn_measurement_method       omega/2-theta-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  0.0164
_diffrn_reflns_av_sigmaI/netI    0.0166
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2668
_diffrn_reflns_theta_full        27.06
_diffrn_reflns_theta_max         27.06
_diffrn_reflns_theta_min         2.08
_diffrn_standards_decay_%        2.3
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.284
_exptl_absorpt_correction_T_max  0.972
_exptl_absorpt_correction_T_min  0.954
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   psi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             254
_exptl_crystal_size_max          0.032
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.018
_refine_diff_density_max         0.822
_refine_diff_density_min         -0.801
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         2201
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0366
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0757P)^2^+0.1876P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1029
_refine_ls_wR_factor_ref         0.1045
_reflns_number_gt                2105
_reflns_number_total             2201
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg060894ksi20061207_061444.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        501.16(11)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4504177