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_4328822
_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, H6 O3 Mn0.50, O4 S'
_chemical_formula_sum            'C4 H14 Cu Mn0.5 N2 O10 S'
_chemical_formula_weight         373.24
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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     patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.2450(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.2224(3)
_cell_length_b                   8.2587(2)
_cell_length_c                   13.2628(4)
_cell_measurement_reflns_used    9189
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      66.098
_cell_measurement_theta_min      5.832
_cell_volume                     1213.26(6)
_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 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0258
_diffrn_reflns_av_sigmaI/netI    0.0181
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            27905
_diffrn_reflns_theta_full        33.13
_diffrn_reflns_theta_max         33.13
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    2.519
_exptl_absorpt_correction_T_max  0.820
_exptl_absorpt_correction_T_min  0.812
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            BLUE
_exptl_crystal_density_diffrn    2.043
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             758
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.764
_refine_diff_density_min         -0.765
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         4609
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0347
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0567P)^2^+0.8819P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1039
_refine_ls_wR_factor_ref         0.1149
_reflns_number_gt                3310
_reflns_number_total             4609
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic202740b_si_001_1.cif
_cod_data_source_block           1
_cod_original_formula_sum        'C4 H14 Cu Mn0.50 N2 O10 S'
_cod_database_code               4328822