Structural Analysis and Magnetic Properties of the 1D and 3D Compounds [Mn(dca)2nbipym] (M = Mn, Cu; dca = Dicyanamide; bipym = Bipyrimidine; n = 1, 2)
Susana Martín; M. Gotzone Barandika; J. Ignacio Ruiz de Larramendi; Roberto Cortés; Mercedes Font-Bardia; Luis Lezama; Zurine E. Serna; Xavier Solans; Teófilo Rojo; Inorganic Chemistry 40 (2001) 3687–3692; doi:10.1021/ic001198r

data_4319973
_publ_section_title
;
 Structural Analysis and Magnetic Properties of the 1D and 3D Compounds
 [Mn(dca)2nbipym] (M = Mn, Cu; dca = Dicyanamide; bipym = Bipyrimidine; n
 = 1, 2)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3687
_journal_page_last               3692
_journal_paper_doi               10.1021/ic001198r
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C16 H6 Cu2 N16'
_chemical_formula_weight         549.45
_chemical_name_systematic
;

 ?
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 106.66(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.540(3)
_cell_length_b                   11.440(7)
_cell_length_c                   11.757(8)
_cell_measurement_temperature    293(2)
_cell_volume                     971.6(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_av_sigmaI/netI    0.5902
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2962
_diffrn_reflns_theta_full        29.97
_diffrn_reflns_theta_max         29.97
_diffrn_reflns_theta_min         2.54
_exptl_absorpt_coefficient_mu    2.236
_exptl_crystal_density_diffrn    1.878
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             544
_refine_diff_density_max         0.398
_refine_diff_density_min         -0.406
_refine_diff_density_rms         0.092
_refine_ls_extinction_expression Fc
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.659
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     159
_refine_ls_number_reflns         2828
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.659
_refine_ls_R_factor_all          0.2885
_refine_ls_R_factor_gt           0.0310
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0056P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0333
_refine_ls_wR_factor_ref         0.0778
_reflns_number_gt                824
_reflns_number_total             2828
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic001198r.cif
_cod_data_source_block           rodc2(Cu2(dca)4bipym)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0056P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0056P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4319973