Ca2+ metal ion adducts with cytosine, cytidine and cytidine 5’-monophosphate. A comprehensive study of calcium reactivity towards building units of nucleic acids.
Marino, Nadia; Armentano, Donatella; Zanchini, Claudia; De Munno, G.; CrystEngComm  (2014) –; doi:10.1039/c4ce00511b

data_7216238
_publ_section_title
;
 Ca2+ metal ion adducts with cytosine, cytidine and cytidine
 5&#x2019;-monophosphate. A comprehensive study of calcium reactivity
 towards building units of nucleic acids.
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/c4ce00511b
_journal_year                    2014
_chemical_formula_sum            'C72 H80 Ca4 Cl8 N24 O100'
_chemical_formula_weight         3325.52
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           98
_space_group_name_Hall           'I 4bw 2bw'
_space_group_name_H-M_alt        'I 41 2 2'
_symmetry_space_group_name_Hall  'I 4bw 2bw'
_symmetry_space_group_name_H-M   'I 41 2 2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.7076(9)
_cell_length_b                   21.7076(9)
_cell_length_c                   59.216(4)
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.37
_cell_measurement_theta_min      2.33
_cell_volume                     27904(2)
_computing_cell_refinement       'Bruker APEX'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.920
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_av_unetI/netI     0.0246
_diffrn_reflns_Laue_measured_fraction_full 0.920
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       66
_diffrn_reflns_limit_l_min       -68
_diffrn_reflns_number            325468
_diffrn_reflns_point_group_measured_fraction_full 0.920
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.558
_diffrn_reflns_theta_min         1.375
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.435
_exptl_absorpt_correction_T_max  0.899
_exptl_absorpt_correction_T_min  0.881
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhombhuses
_exptl_crystal_F_000             13568
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_platon_squeeze_details
; 
 The residual agreement factors were 
 R_factor_gt = 0.0771 and wR2_factor_gt = 0.2157 before SQUEEZE 
 whereas they were R_factor_gt = 0.0597 and wR2_factor_gt = 0.1704 
 after SQUEEZE. The final formulation of the compound is in agreement 
 with the residual electron density and volume.  
;
_refine_diff_density_max         0.527
_refine_diff_density_min         -0.309
_refine_diff_density_rms         0.079
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.10(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     745
_refine_ls_number_reflns         11552
_refine_ls_number_restraints     340
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0597
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1206P)^2^+21.4898P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1704
_refine_ls_wR_factor_ref         0.1748
_reflns_Friedel_coverage         0.806
_reflns_Friedel_fraction_full    0.920
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                9918
_reflns_number_total             11552
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4ce00511b2.cif
_cod_data_source_block           Ca_platon-sr
_cod_original_cell_volume        27904(3)
_cod_database_code               7216238