Assembly of Lipophilic Tetranuclear (Cu4and Zn4) Molecular Metallophosphonates from 2,4,6-Triisopropylphenylphosponic Acid and Pyrazole Ligands
Chandrasekhar, Vadapalli; Sasikumar, Palani; Boomishankar, Ramamoorthy; Anantharaman, Ganapathi; Inorganic Chemistry 45 (2006) 3344–3351; doi:10.1021/ic060003y

data_4332132
_publ_section_title
;
 Assembly of Lipophilic Tetranuclear (Cu4and Zn4) Molecular
 Metallophosphonates from 2,4,6-Triisopropylphenylphosponic Acid and
 Pyrazole Ligands
;
_journal_issue                   8
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3344
_journal_page_last               3351
_journal_paper_doi               10.1021/ic060003y
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         'C95 H160 N12 O17 P4 Zn4'
_chemical_formula_sum            'C95 H160 N12 O17 P4 Zn4'
_chemical_formula_weight         2127.81
_chemical_melting_point          206
_chemical_name_common            mtallophosphate
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.366(5)
_cell_angle_beta                 101.054(5)
_cell_angle_gamma                103.679(5)
_cell_formula_units_Z            2
_cell_length_a                   15.898(5)
_cell_length_b                   16.563(5)
_cell_length_c                   21.746(5)
_cell_measurement_temperature    293(2)
_cell_volume                     5402(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker Smart APEX CCD diffractometer'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0563
_diffrn_reflns_av_sigmaI/netI    0.1097
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            22736
_diffrn_reflns_theta_full        22.49
_diffrn_reflns_theta_max         22.49
_diffrn_reflns_theta_min         4.08
_exptl_absorpt_coefficient_mu    0.997
_exptl_absorpt_correction_type   Semiemprical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2170
_refine_diff_density_max         0.772
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1170
_refine_ls_number_reflns         13949
_refine_ls_number_restraints     34
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.1206
_refine_ls_R_factor_gt           0.0771
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0702P)^2^+15.0320P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1648
_refine_ls_wR_factor_ref         0.1856
_reflns_number_gt                9211
_reflns_number_total             13949
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060003ysup1.cif
_cod_data_source_block           Zn4
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4332132