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_7011703
_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            'C14 H9 Cu N9 O0'
_chemical_formula_weight         366.84
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/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                 90.208(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.689(2)
_cell_length_b                   16.975(5)
_cell_length_c                   11.689(3)
_cell_measurement_temperature    153(2)
_cell_volume                     1525.6(7)
_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 0.982
_diffrn_measured_fraction_theta_max 0.982
_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  0.0548
_diffrn_reflns_av_sigmaI/netI    0.0792
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9149
_diffrn_reflns_theta_full        25.27
_diffrn_reflns_theta_max         25.27
_diffrn_reflns_theta_min         1.20
_diffrn_standards_decay_%        2
_diffrn_standards_number         '50 first frames remeasured at end of exp.'
_exptl_absorpt_coefficient_mu    1.448
_exptl_absorpt_correction_T_max  'see above'
_exptl_absorpt_correction_T_min  'T_min/T_max ratio = 0.667083'
_exptl_absorpt_correction_type   'empirical, SADABS'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             740
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.673
_refine_diff_density_min         -0.710
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         2739
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0494
_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^)+(0.0000P)^2^+1.7580P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1002
_refine_ls_wR_factor_ref         0.1048
_reflns_number_gt                2279
_reflns_number_total             2739
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b203085n.txt
_cod_data_source_block           Cu-dpa-dca
_cod_original_cell_volume        1525.7(8)
_cod_original_sg_symbol_H-M      'P 2 / n'
_cod_database_code               7011703