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_4075460
_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         'C37 H43 N2 P S2'
_chemical_formula_sum            'C37 H43 N2 P S2'
_chemical_formula_weight         610.8
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                82.092(4)
_cell_angle_beta                 83.090(4)
_cell_angle_gamma                86.680(4)
_cell_formula_units_Z            4
_cell_length_a                   12.9517(19)
_cell_length_b                   12.9645(19)
_cell_length_c                   20.395(3)
_cell_measurement_reflns_used    8165
_cell_measurement_temperature    123.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     3364.4(9)
_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    SIR97
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.948
_diffrn_measured_fraction_theta_max 0.948
_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  0.018
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            26815
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.234
_exptl_absorpt_correction_T_max  0.954
_exptl_absorpt_correction_T_min  0.894
_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    1.206
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1304.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.71
_refine_diff_density_min         -0.88
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     744
_refine_ls_number_reflns         14641
_refine_ls_R_factor_gt           0.0493
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0673P)^2^+1.7561P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1329
_reflns_number_gt                12462
_reflns_number_total             14641
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            om060300asi20060405_023200.cif
_cod_data_source_block           '__calix_PN2S'
_cod_depositor_comments
;

2026-02-27
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_weight         1221.7
_cod_original_formula_moiety         '2(C37 H43 N2 P S2) '
_cod_original_formula_units_Z            2
_cod_original_cell_volume        3364.4(8)
_cod_original_formula_sum        'C74 H86 N4 P2 S4 '
_cod_database_code               4075460