Phosphole-Containing Hybrid Calixpyrroles: New Multifunctional Macrocyclic Ligands for Platinum(II) Ions
Matano, Yoshihiro; Nakabuchi, Takashi; Miyajima, Tooru; Imahori, Hiroshi; Organometallics 25 (2006) 3105–; doi:10.1021/om060300a

data_4075462
_publ_section_title
;
 Phosphole-Containing Hybrid Calixpyrroles:&#x00A0; New Multifunctional
 Macrocyclic Ligands for Platinum(II) Ions
;
_journal_issue                   13
_journal_name_full               Organometallics
_journal_page_first              3105
_journal_paper_doi               10.1021/om060300a
_journal_volume                  25
_journal_year                    2006
_chemical_formula_moiety         'C47 H56 Cl7 N2 P Pt S '
_chemical_formula_sum            'C47 H56 Cl7 N2 P Pt S'
_chemical_formula_weight         1155.27
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 91.150(4)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   11.460(8)
_cell_length_b                   18.498(13)
_cell_length_c                   22.927(15)
_cell_measurement_reflns_used    9316
_cell_measurement_temperature    123.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_cell_volume                     4859(6)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.095
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            38279
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    3.372
_exptl_absorpt_correction_T_max  0.510
_exptl_absorpt_correction_T_min  0.322
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
    Higashi, T. (1999). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2320.00
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         6.31
_refine_diff_density_min         -2.77
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.960
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     533
_refine_ls_number_reflns         10937
_refine_ls_R_factor_gt           0.0578
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0528P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1449
_reflns_number_gt                6572
_reflns_number_total             10937
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            om060300asi20060405_023200.cif
_cod_data_source_block           '__Ptcomplex-150C'
_cod_original_formula_sum        'C47 H56 Cl7 N2 P Pt S '
_cod_database_code               4075462