Three one-dimensional systems with end-to-end dicyanamide bridges between copper(II) centres: structural and magnetic properties
José Carranza; Conor Brennan; Jorunn Sletten; Francesc Lloret; Miguel Julve; J. Chem. Soc., Dalton Trans.  (2002) 3164–3170; doi:10.1039/b203085n

data_7011704
_publ_section_title
;
 Three one-dimensional systems with end-to-end dicyanamide bridges
 between copper(II) centres: structural and magnetic properties
;
_journal_issue                   16
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              3164
_journal_page_last               3170
_journal_paper_doi               10.1039/b203085n
_journal_year                    2002
_chemical_formula_sum            'C16 H12 Cu N8'
_chemical_formula_weight         379.88
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 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                 98.862(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.106(3)
_cell_length_b                   9.140(2)
_cell_length_c                   14.190(6)
_cell_measurement_reflns_used    2695
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      2.8
_cell_volume                     1679.5(9)
_computing_cell_refinement       'SAINT, version 6.02a, 2001'
_computing_data_collection       'SMART, version 5.054, 1999'
_computing_data_reduction        'SAINT, version 6.02a, 2001'
_computing_molecular_graphics    'XP, version 5.1, 1998'
_computing_publication_material  'XCIF, version 5.10, 1997'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  '2K SMART CCD'
_diffrn_measurement_method       \w
_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  0.0406
_diffrn_reflns_av_sigmaI/netI    0.0431
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5630
_diffrn_reflns_theta_full        26.39
_diffrn_reflns_theta_max         26.39
_diffrn_reflns_theta_min         2.66
_diffrn_standards_decay_%        0
_diffrn_standards_number         '50 first frames remeasured at end of exp.'
_exptl_absorpt_coefficient_mu    1.317
_exptl_absorpt_correction_T_max  'see above'
_exptl_absorpt_correction_T_min  'T_min/T_max ratio = 0.815216'
_exptl_absorpt_correction_type   'empirical, SADABS'
_exptl_crystal_colour            'light blue'
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular prisms'
_exptl_crystal_F_000             772
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.403
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     115
_refine_ls_number_reflns         1725
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0342
_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^)+(0.0304P)^2^+2.0009P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0742
_refine_ls_wR_factor_ref         0.0783
_reflns_number_gt                1315
_reflns_number_total             1725
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b203085n.txt
_cod_data_source_block           Cu-bpa-dca
_cod_original_sg_symbol_H-M      'I 2 / a'
_cod_database_code               7011704