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_7002635
_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         'C62 H52 N16 O8 Pt4, 4(N O3), 8(H2 O)'
_chemical_formula_sum            'C62 H68 N20 O28 Pt4'
_chemical_formula_weight         2321.72
_chemical_name_systematic
;
?
;
_space_group_IT_number           70
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
_symmetry_space_group_name_H-M   'F d d d :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2009-04-15T16:04:25-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.4361(6)
_cell_length_b                   26.9523(8)
_cell_length_c                   47.507(3)
_cell_measurement_reflns_used    6422
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.1435
_cell_measurement_theta_min      1.9806
_cell_volume                     14643.0(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.869
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0555
_diffrn_reflns_av_unetI/netI     0.0978
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       55
_diffrn_reflns_limit_l_min       -63
_diffrn_reflns_number            17431
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         28.2
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    7.717
_exptl_absorpt_correction_T_max  0.463
_exptl_absorpt_correction_T_min  0.330
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.106
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prisms
_exptl_crystal_F_000             8928
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         4.067
_refine_diff_density_min         -2.289
_refine_diff_density_rms         0.279
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.07
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         3930
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.127
_refine_ls_R_factor_gt           0.0807
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0734P)^2^+1610.1252P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1764
_refine_ls_wR_factor_ref         0.1895
_reflns_number_gt                2552
_reflns_number_total             3930
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b916178n.txt
_cod_data_source_block           3
_cod_original_cell_volume        14643.1(12)
_cod_original_sg_symbol_H-M      Fddd
_cod_database_code               7002635