Three-Dimensional Manganese(II) Coordination Polymers Based on m-Pyridinecarboxylates: Synthesis, X-ray Structures, and Magnetic Properties
Wenbin Lin; Mary E. Chapman; Zhiyong Wang; Gordon T. Yee; Inorganic Chemistry 39 (2000) 4169–4173; doi:10.1021/ic000227v

data_4321316
_publ_section_title
;
 Three-Dimensional Manganese(II) Coordination Polymers Based on
 m-Pyridinecarboxylates: Synthesis, X-ray Structures, and Magnetic
 Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4169
_journal_page_last               4173
_journal_paper_doi               10.1021/ic000227v
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C12 H8 Mn N2 O4'
_chemical_formula_weight         299.14
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 114.7560(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.9180(8)
_cell_length_b                   9.3492(5)
_cell_length_c                   8.8051(5)
_cell_measurement_temperature    198(2)
_cell_volume                     1115.20(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      198(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_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  0.0402
_diffrn_reflns_av_sigmaI/netI    0.0312
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3551
_diffrn_reflns_theta_full        28.23
_diffrn_reflns_theta_max         28.23
_diffrn_reflns_theta_min         2.65
_exptl_absorpt_coefficient_mu    1.195
_exptl_crystal_density_diffrn    1.782
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             604
_refine_diff_density_max         0.401
_refine_diff_density_min         -0.448
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       0.0046(10)
_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   1.003
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     104
_refine_ls_number_reflns         1331
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0258
_refine_ls_R_factor_gt           0.0250
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0451P)^2^+1.1731P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0727
_refine_ls_wR_factor_ref         0.0738
_reflns_number_gt                1289
_reflns_number_total             1331
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic000227v_1.cif
_cod_data_source_block           Compound1
_cod_database_code               4321316