Three New Cu-Azido Polymers and Their Systematic Interconversion: Role of the Amount of the Blocking Amine on the Structural Diversity and Magnetic Behavior
Kartik Chandra Mondal; Partha Sarathi Mukherjee; Inorganic Chemistry 47 (2008) 4215–4225; doi:10.1021/ic702232d

data_4304673
_publ_section_title
;
Three New Cu-Azido Polymers and Their Systematic Interconversion: Role of
the Amount of the Blocking Amine on the Structural Diversity and Magnetic
Behavior
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4215
_journal_page_last               4225
_journal_paper_doi               10.1021/ic702232d
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C2 H8 Cu2.50 N16.50'
_chemical_formula_sum            'C2 H8 Cu2.5 N16.5'
_chemical_formula_weight         422.10
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.690(4)
_cell_angle_beta                 92.487(4)
_cell_angle_gamma                107.104(4)
_cell_formula_units_Z            2
_cell_length_a                   6.8758(16)
_cell_length_b                   8.460(2)
_cell_length_c                   12.115(3)
_cell_measurement_temperature    293(2)
_cell_volume                     666.7(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker Smart 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  0.0259
_diffrn_reflns_av_sigmaI/netI    0.0327
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6575
_diffrn_reflns_theta_full        25.27
_diffrn_reflns_theta_max         25.27
_diffrn_reflns_theta_min         2.54
_exptl_absorpt_coefficient_mu    3.990
_exptl_absorpt_correction_T_max  0.3357
_exptl_absorpt_correction_T_min  0.1587
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.102
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.73
_exptl_crystal_size_mid          0.47
_exptl_crystal_size_min          0.35
_refine_diff_density_max         4.089
_refine_diff_density_min         -1.580
_refine_diff_density_rms         0.211
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.159
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         2410
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.159
_refine_ls_R_factor_all          0.0841
_refine_ls_R_factor_gt           0.0742
_refine_ls_shift/su_max          1.302
_refine_ls_shift/su_mean         0.102
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2488
_refine_ls_wR_factor_ref         0.2645
_reflns_number_gt                2036
_reflns_number_total             2410
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic702232d-file003_1.cif
_cod_data_source_block           Complex-1
_cod_original_cell_volume        666.8(3)
_cod_original_formula_sum        'C2 H8 Cu2.50 N16.50'
_cod_database_code               4304673