Structural and Magnetic Diversity Based on Different Imidazolate Linkers in Cu(II)-Azido Coordination Compounds
Chakraborty, Anindita; Lingampalli, Srinivasa Rao; Kumari, Aman; Ribas, Joan; Ribas-Arino, Jordi; Maji, Tapas Kumar; Inorganic Chemistry  (2014) 141031143936008–; doi:10.1021/ic501655u

data_4341425
_publ_section_title
;
 Structural and Magnetic Diversity Based on Different Imidazolate Linkers
 in Cu(II)-Azido Coordination Compounds
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              141031143936008
_journal_paper_doi               10.1021/ic501655u
_journal_year                    2014
_chemical_formula_sum            'C20 H32 Cl2 Cu2 N14 O8'
_chemical_formula_weight         794.58
_space_group_IT_number           14
_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                 106.292(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.8665(3)
_cell_length_b                   14.8088(5)
_cell_length_c                   13.9124(5)
_cell_measurement_temperature    293(2)
_cell_volume                     1555.62(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.1306
_diffrn_reflns_av_sigmaI/netI    0.0984
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            26383
_diffrn_reflns_theta_full        27.58
_diffrn_reflns_theta_max         27.58
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    1.607
_exptl_absorpt_correction_T_max  0.9686
_exptl_absorpt_correction_T_min  0.9385
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.696
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             812
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.977
_refine_diff_density_min         -0.717
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         3577
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.1436
_refine_ls_R_factor_gt           0.0589
_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^)+(0.0750P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1315
_refine_ls_wR_factor_ref         0.1612
_reflns_number_gt                1855
_reflns_number_total             3577
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic501655u_si_001.cif
_cod_data_source_block           compound1
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               4341425