Multi-Uracil Arrays Built on Organostannoxane, Organotelluroxane, and Copper(II) Carboxylate Platforms. C‒H···O Interactions Leading to Tetrameric Uracil Motifs
Kundu, Subrata; Kumar, Jitendra; Kumar, Arun; Verma, Sandeep; Chandrasekhar, Vadapalli; Crystal Growth & Design 14 (2014) 5171–; doi:10.1021/cg500900n

data_4511915
_publ_section_title
;
 Multi-Uracil Arrays Built on Organostannoxane, Organotelluroxane, and
 Copper(II) Carboxylate Platforms. C--H&#x00B7;&#x00B7;&#x00B7;O
 Interactions Leading to Tetrameric Uracil Motifs
;
_journal_issue                   10
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              5171
_journal_paper_doi               10.1021/cg500900n
_journal_volume                  14
_journal_year                    2014
_chemical_formula_moiety         'C19 H34 N2 O4 Sn'
_chemical_formula_sum            'C19 H34 N2 O4 Sn'
_chemical_formula_weight         473.19
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.699(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.2838(17)
_cell_length_b                   19.749(3)
_cell_length_c                   18.497(3)
_cell_measurement_reflns_used    9945
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      2.34
_cell_volume                     4446.8(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.2164
_diffrn_reflns_av_sigmaI/netI    0.1305
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            25311
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         4.09
_exptl_absorpt_coefficient_mu    1.173
_exptl_absorpt_correction_T_max  0.900
_exptl_absorpt_correction_T_min  0.869
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         2.766
_refine_diff_density_min         -1.503
_refine_diff_density_rms         0.198
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     483
_refine_ls_number_reflns         7750
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.143
_refine_ls_R_factor_all          0.1084
_refine_ls_R_factor_gt           0.0830
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+75.2590P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1706
_refine_ls_wR_factor_ref         0.2070
_reflns_number_gt                6105
_reflns_number_total             7750
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg500900n_si_001.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 4511914--4511918.cif.'
_cod_original_cell_volume        4446.8(11)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4511915