Rational Assembly of Soluble Copper(II) Phosphonates: Synthesis, Structure and Magnetism of Molecular Tetranuclear Copper(II) Phosphonates
Vadapalli Chandrasekhar; Tapas Senapati; Atanu Dey; E. Carolina Sañudo; Inorganic Chemistry 50 (2011) 1420–1428; doi:10.1021/ic101982c

data_4324437
_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
;
 Rational Assembly of Soluble Copper(II) Phosphonates: Synthesis,
 Structure and Magnetism of Molecular Tetranuclear Copper(II) Phosphonates
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1420
_journal_page_last               1428
_journal_paper_doi               10.1021/ic101982c
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C43 H35 Cu4 N5 O14 P'
_chemical_formula_sum            'C43 H35 Cu4 N5 O14 P'
_chemical_formula_weight         1130.89
_chemical_name_common            Copperphosphonate
_chemical_name_systematic
; 
 ? 
;
_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                 107.414(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.841(2)
_cell_length_b                   33.287(5)
_cell_length_c                   10.5773(16)
_cell_measurement_reflns_used    4332
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      23.09
_cell_measurement_theta_min      2.23
_cell_volume                     4649.9(12)
_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      173(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0619
_diffrn_reflns_av_sigmaI/netI    0.0846
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            30571
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    1.910
_exptl_absorpt_correction_T_max  0.9039
_exptl_absorpt_correction_T_min  0.7473
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_description       block
_exptl_crystal_F_000             2284
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.138
_refine_diff_density_min         -0.694
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     593
_refine_ls_number_reflns         11428
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.1197
_refine_ls_R_factor_gt           0.0630
_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^)+(0.0954P)^2^+1.5531P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1523
_refine_ls_wR_factor_ref         0.1997
_reflns_number_gt                6639
_reflns_number_total             11428
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101982c_si_001_2.cif
_cod_data_source_block           Complex_2
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_database_code               4324437