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_4075461
_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_absolute_configuration 'CHOOSE rm ad rmad syn or unk'
_chemical_formula_moiety         'C37 H43 N2 O P S '
_chemical_formula_sum            'C37 H43 N2 O P S'
_chemical_formula_weight         594.79
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   11.2995(14)
_cell_length_b                   16.673(2)
_cell_length_c                   18.066(2)
_cell_measurement_reflns_used    8282
_cell_measurement_temperature    123.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     3403.6(7)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.027
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            27625
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.172
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.161
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1272.00
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.53
_refine_diff_density_min         -0.20
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  3461 Friedel Pairs'
_refine_ls_abs_structure_Flack   -0.01(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     380
_refine_ls_number_reflns         7803
_refine_ls_R_factor_gt           0.0404
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0570P)^2^+1.4344P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1042
_reflns_number_gt                7551
_reflns_number_total             7803
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            om060300asi20060405_023200.cif
_cod_data_source_block           '__calix_PN2O'
_cod_original_cell_volume        3403.7(7)
_cod_original_formula_sum        'C37 H43 N2 O P S '
_cod_database_code               4075461