Monomeric, Tetrameric, and Polymeric Copper Di-tert-butyl Phosphate Complexes Containing Pyridine Ancillary Ligands
Ramaswamy Murugavel; Malaichamy Sathiyendiran; Ramasamy Pothiraja; Mrinalini G. Walawalkar; Talal Mallah; Eric Riviére; Inorganic Chemistry 43 (2004) 945–953; doi:10.1021/ic0349508

data_4310522
_publ_section_title
;
 Monomeric, Tetrameric, and Polymeric Copper Di-tert-butyl Phosphate
 Complexes Containing Pyridine Ancillary Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              945
_journal_page_last               953
_journal_paper_doi               10.1021/ic0349508
_journal_volume                  43
_journal_year                    2004
_chemical_formula_moiety         'C32 H58 Cu1 N2 O8 P2'
_chemical_formula_sum            'C32 H58 Cu N2 O8 P2'
_chemical_formula_weight         724.28
_space_group_IT_number           110
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I 4bw -2c'
_symmetry_space_group_name_H-M   'I 41 c d'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.961(3)
_cell_length_b                   19.961(3)
_cell_length_c                   19.041(4)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     7587(2)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0917
_diffrn_reflns_av_sigmaI/netI    0.0608
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            3508
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         3.83
_exptl_absorpt_coefficient_mu    0.707
_exptl_absorpt_correction_T_max  0.6764
_exptl_absorpt_correction_T_min  0.5687
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             3096
_exptl_crystal_size_max          0.90
_exptl_crystal_size_mid          0.80
_exptl_crystal_size_min          0.60
_refine_diff_density_max         0.474
_refine_diff_density_min         -0.894
_refine_diff_density_rms         0.079
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.06(3)
_refine_ls_extinction_coef       0.00128(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         1760
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0436
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0698P)^2^+3.3790P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1123
_refine_ls_wR_factor_ref         0.1139
_reflns_number_gt                1706
_reflns_number_total             1760
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0349508si20031012_070004_3.cif
_cod_data_source_block           mur036(Monmoer3_in_paper)
_cod_database_code               4310522