Synthesis, Structure, and Magnetic Properties of Regular Alternating μ-bpm/di-μ-X Copper(II) Chains (bpm = 2,2'-bipyrimidine; X = OH, F)
Nadia Marino; Donatella Armentano; Giovanni De Munno; Joan Cano; Francesc Lloret; Miguel Julve; Inorganic Chemistry 51 (2012) 4323–4334; doi:10.1021/ic202740b

data_4328823
_publ_section_title
;
 Synthesis, Structure, and Magnetic Properties of Regular Alternating
 \m-bpm/di-\m-X Copper(II) Chains (bpm = 2,2'-bipyrimidine; X = OH, F)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4323
_journal_page_last               4334
_journal_paper_doi               10.1021/ic202740b
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C4 H8 Cu N2 O3, (F3 Si0.50)'
_chemical_formula_sum            'C4 H8 Cu F3 N2 O3 Si0.5'
_chemical_formula_weight         266.71
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.258(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.3364(8)
_cell_length_b                   8.2735(8)
_cell_length_c                   14.9996(13)
_cell_measurement_reflns_used    6260
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      67.942
_cell_measurement_theta_min      5.476
_cell_volume                     1641.8(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'X8APEXII 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  0.0190
_diffrn_reflns_av_sigmaI/netI    0.0092
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            22568
_diffrn_reflns_theta_full        31.01
_diffrn_reflns_theta_max         31.01
_diffrn_reflns_theta_min         2.74
_exptl_absorpt_coefficient_mu    2.766
_exptl_absorpt_correction_T_max  0.448
_exptl_absorpt_correction_T_min  0.380
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.158
_exptl_crystal_description       block
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.664
_refine_diff_density_min         -0.409
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     159
_refine_ls_number_reflns         2624
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0257
_refine_ls_R_factor_gt           0.0230
_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^)+(0.0502P)^2^+0.7132P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0741
_refine_ls_wR_factor_ref         0.0784
_reflns_number_gt                2328
_reflns_number_total             2624
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic202740b_si_001_2.cif
_cod_data_source_block           2
_cod_original_formula_sum        'C4 H8 Cu F3 N2 O3 Si0.50'
_cod_database_code               4328823