Hybrids between classical and metallacalix[4]arenes based on uracil and cis-PtIIL2 entities (L = P(Ph)3 or L2 = 2,2′-bipyridine)
Das, Neeladri; Sanz Miguel, Pablo J.; Khutia, Anupam; Lazar, Martina; Lippert, Bernhard; Dalton Transactions  (2009) 9120–; doi:10.1039/b916178n

data_7002633
_publ_section_title
;
 Hybrids between classical and metallacalix[4]arenes based on uracil
 and cis-PtIIL2 entities (L = P(Ph)3 or L2 = 2,2&#x2032;-bipyridine)
;
_journal_issue                   42
_journal_name_full               'Dalton Transactions'
_journal_page_first              9120
_journal_paper_doi               10.1039/b916178n
_journal_year                    2009
_chemical_formula_moiety         'C11 H12 N4 O4, H2 O'
_chemical_formula_sum            'C11 H14 N4 O5'
_chemical_formula_weight         282.26
_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_date             2008-10-15T15:55:22-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                101.54(3)
_cell_angle_beta                 90.19(3)
_cell_angle_gamma                112.92(3)
_cell_formula_units_Z            2
_cell_length_a                   7.6960(15)
_cell_length_b                   8.3560(17)
_cell_length_c                   10.801(2)
_cell_measurement_reflns_used    8484
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3
_cell_volume                     624.3(3)
_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  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'profile fitled'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0715
_diffrn_reflns_av_unetI/netI     0.1429
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8484
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.62
_diffrn_standards_number         N/A
_exptl_absorpt_coefficient_mu    0.121
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prisms
_exptl_crystal_F_000             296
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.216
_refine_diff_density_min         -0.227
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         2832
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.96
_refine_ls_R_factor_all          0.2041
_refine_ls_R_factor_gt           0.0661
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0701P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1201
_refine_ls_wR_factor_ref         0.1572
_reflns_number_gt                1162
_reflns_number_total             2832
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b916178n.txt
_cod_data_source_block           1
_cod_original_cell_volume        624.3(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7002633