Synthesis, Structures, and Magnetic Behavior of a Series of Copper(II) Azide Polymers of Cu4 Building Clusters and Isolation of a New Hemiaminal Ether as the Metal Complex
Sandip Mukherjee; Bappaditya Gole; You Song; Partha Sarathi Mukherjee; Inorganic Chemistry 50 (2011) 3621–3631; doi:10.1021/ic102580a

data_4324888
_publ_section_title
;
 Synthesis, Structures, and Magnetic Behavior of a Series of Copper(II)
 Azide Polymers of Cu4 Building Clusters and Isolation of a New Hemiaminal
 Ether as the Metal Complex
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3621
_journal_page_last               3631
_journal_paper_doi               10.1021/ic102580a
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C12 H19 Cu2 N15'
_chemical_formula_sum            'C12 H19 Cu2 N15'
_chemical_formula_weight         500.50
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 103.199(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.0755(10)
_cell_length_b                   11.1386(8)
_cell_length_c                   16.5852(14)
_cell_measurement_reflns_used    6045
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.50
_cell_measurement_theta_min      2.00
_cell_volume                     1992.0(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1999)'
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and 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  0.0726
_diffrn_reflns_av_sigmaI/netI    0.0837
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            34974
_diffrn_reflns_theta_full        30.55
_diffrn_reflns_theta_max         30.55
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    2.169
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6576
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.669
_exptl_crystal_description       rod
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.808
_refine_diff_density_min         -0.703
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         6045
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.1148
_refine_ls_R_factor_gt           0.0477
_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^)+(0.0438P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0921
_refine_ls_wR_factor_ref         0.1099
_reflns_number_gt                3327
_reflns_number_total             6045
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic102580a_si_002_3.cif
_cod_data_source_block           complex3
_cod_database_code               4324888