Structures and Magnetic Behavior of 1-, 2-, and 3D Coordination Polymers in the Cu(II)-Dicyanamide-Pyrimidine Family
Jamie L. Manson; Jiyeong Gu; John A. Schlueter; H.-Hau Wang; Inorganic Chemistry 42 (2003) 3950–3955; doi:10.1021/ic026164t

data_4313746
_publ_section_title
;
 Structures and Magnetic Behavior of 1-, 2-, and 3D Coordination Polymers
 in the Cu(II)-Dicyanamide-Pyrimidine Family
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3950
_journal_page_last               3955
_journal_paper_doi               10.1021/ic026164t
_journal_volume                  42
_journal_year                    2003
_chemical_formula_moiety         Cu1.5[N(CN)2]3(N2C4H4)
_chemical_formula_sum            'C10 H4 Cu1.5 N11 O0.38'
_chemical_formula_weight         379.55
_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                86.014(2)
_cell_angle_beta                 88.505(2)
_cell_angle_gamma                73.623(2)
_cell_formula_units_Z            2
_cell_length_a                   7.7439(4)
_cell_length_b                   9.3388(5)
_cell_length_c                   10.1779(5)
_cell_measurement_reflns_used    984
_cell_measurement_temperature    298(2)
_cell_volume                     704.46(6)
_computing_cell_refinement       'BRUKER SMART'
_computing_data_collection       'BRUKER SMART'
_computing_data_reduction        'BRUKER SHELXTL'
_computing_molecular_graphics    'BRUKER SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.898
_diffrn_measured_fraction_theta_max 0.898
_diffrn_measurement_device_type  'BRUKER CCD area detector'
_diffrn_measurement_method       '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  0.0161
_diffrn_reflns_av_sigmaI/netI    0.0154
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4805
_diffrn_reflns_theta_full        28.24
_diffrn_reflns_theta_max         28.24
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    2.304
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.789
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             375
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.615
_refine_diff_density_min         -0.481
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       0.055(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         3136
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0304
_refine_ls_R_factor_gt           0.0285
_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^)+(0.0477P)^2^+0.4511P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0794
_refine_ls_wR_factor_ref         0.0812
_reflns_number_gt                2931
_reflns_number_total             3136
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic026164tsi20021108_021441_3.cif
_cod_data_source_block           cudcapym_trimer_3
_cod_original_formula_sum        'C10 H4 Cu1.50 N11 O0.38'
_cod_database_code               4313746
_cell_measurement_twotheta_min   5.483
_cell_measurement_twotheta_max   56.325