Cyclo- and Carbophosphazene-Supported Ligands for the Assembly of Heterometallic (Cu2+/Ca2+, Cu2+/Dy3+, Cu2+/Tb3+) Complexes: Synthesis, Structure, and Magnetism
Vadapalli Chandrasekhar; Tapas Senapati; Atanu Dey; Sourav Das; Marguerite Kalisz; Rodolphe Clérac; Inorganic Chemistry 51 (2012) 2031–2038; doi:10.1021/ic201463g

data_4328301
_publ_contact_author_address
;Head, Department of Chemistry
Indian Institute of Technology Kanpur
Kanpur 208016
Uttarpradesh
India
;
_publ_contact_author_email       vc@iitk.ac.in
_publ_contact_author_fax         '+91-512-259 7436'
_publ_contact_author_name        'Prof. V. Chandrasekhar'
_publ_contact_author_phone       '+91-512-259 7259'
_publ_section_title
;
 Cyclo- and Carbophosphazene-Supported Ligands for the Assembly of
 Heterometallic (Cu2+/Ca2+, Cu2+/Dy3+, Cu2+/Tb3+) Complexes: Synthesis,
 Structure, and Magnetism
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2031
_journal_page_last               2038
_journal_paper_doi               10.1021/ic201463g
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C44 H39 Cu Dy N11 O17 P3, C2 H3 N '
_chemical_formula_sum            'C46 H42 Cu Dy N12 O17 P3'
_chemical_formula_weight         1353.87
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 90.240(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.779(6)
_cell_length_b                   11.403(3)
_cell_length_c                   20.259(6)
_cell_measurement_reflns_used    7295
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.20
_cell_volume                     5262(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0552
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10959
_diffrn_reflns_theta_full        26.65
_diffrn_reflns_theta_max         26.65
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    1.988
_exptl_absorpt_correction_T_max  0.8572
_exptl_absorpt_correction_T_min  0.7286
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.709
_exptl_crystal_description       block
_exptl_crystal_F_000             2712
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.553
_refine_diff_density_min         -1.363
_refine_diff_density_rms         0.168
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     727
_refine_ls_number_reflns         10959
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0630
_refine_ls_R_factor_gt           0.0462
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0810P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1159
_refine_ls_wR_factor_ref         0.1350
_reflns_number_gt                8639
_reflns_number_total             10959
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic201463g_si_001_6.cif
_cod_data_source_block           Compound_7
_cod_original_cell_volume        5262(2)
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_database_code               4328301