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_7002634
_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         'C94 H80 N8 O8 P4 Pt2, 4(H2O)'
_chemical_formula_sum            'C94 H88 N8 O12 P4 Pt2'
_chemical_formula_weight         2035.78
_chemical_name_systematic
;
?
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2009-05-18T10:42:06-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.0455(5)
_cell_length_b                   21.4205(7)
_cell_length_c                   28.9487(10)
_cell_measurement_reflns_used    12995
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.0824
_cell_measurement_theta_min      2.0266
_cell_volume                     9329.6(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.865
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_av_unetI/netI     0.0926
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            41126
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         29.07
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    3.126
_exptl_absorpt_correction_T_max  0.535
_exptl_absorpt_correction_T_min  0.490
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubes
_exptl_crystal_F_000             4080
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         4.318
_refine_diff_density_min         -0.828
_refine_diff_density_rms         0.181
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.03
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     530
_refine_ls_number_reflns         10815
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.03
_refine_ls_R_factor_all          0.1082
_refine_ls_R_factor_gt           0.063
_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^)+(0.1007P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1737
_refine_ls_wR_factor_ref         0.1829
_reflns_number_gt                6222
_reflns_number_total             10815
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b916178n.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      Pbcn
_cod_database_code               7002634