MnII, CuII and CoII coordination polymers showing antiferromagnetism, and the coexistence of spin frustration and long range magnetic ordering
Li, Ya-Min; Xiao, Chang-Yu; Zhang, Xu-Dong; Xu, Yan-Qing; Lun, Hui-Jie; Niu, Jing-Yang; CrystEngComm 15 (2013) 7756–; doi:10.1039/c3ce41046c

data_7214528
_publ_section_title
;
 MnII, CuII and CoII coordination polymers showing antiferromagnetism, and
 the coexistence of spin frustration and long range magnetic ordering
;
_journal_issue                   38
_journal_name_full               CrystEngComm
_journal_page_first              7756
_journal_paper_doi               10.1039/c3ce41046c
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C8 H4 Cu N0 O4'
_chemical_formula_weight         227.65
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.745(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.171(5)
_cell_length_b                   5.1292(18)
_cell_length_c                   11.719(4)
_cell_measurement_temperature    296(2)
_cell_volume                     740.4(5)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w 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  0.0347
_diffrn_reflns_av_sigmaI/netI    0.0409
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3523
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    2.920
_exptl_absorpt_correction_T_max  0.792
_exptl_absorpt_correction_T_min  0.618
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.042
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       strip
_exptl_crystal_F_000             452
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.357
_refine_diff_density_min         -0.781
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    geom
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         1293
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0444
_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^)+(0.0653P)^2^+0.5533P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1070
_refine_ls_wR_factor_ref         0.1106
_reflns_number_gt                1112
_reflns_number_total             1293
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41046c.txt
_cod_data_source_block           2
_cod_original_cell_volume        740.3(5)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7214528