A cyanide-bridged Fe^III^‒Mn^II^ heterobimetallic one-dimensional coordination polymer: synthesis, crystal structure, experimental and theoretical magnetism investigation
Lan, Wenlong; Zhou, Zhen; Li, Jie; Dou, Yong; Hao, Xiaoyun; Yang, Lu; Liu, Hui; Li, Dacheng; Liu, Qingyun; Zhang, Daopeng; Acta Crystallographica Section C 75 (2019) –; doi:10.1107/S2053229619013172

data_2021789
_publ_section_title
;
 A cyanide-bridged Fe^III^--Mn^II^ heterobimetallic one-dimensional
 coordination polymer: synthesis, crystal structure, experimental and
 theoretical magnetism investigation
;
_journal_coeditor_code           YP3197
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229619013172
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac
'[Fe Mn (C18 H12 N4 O2) (C N)2 (C10 H8 N2)2 (C H4 O)2] Cl O4'
_chemical_formula_moiety         'C42 H36 Fe Mn N10 O4 +, Cl O4 -'
_chemical_formula_sum            'C42 H36 Cl Fe Mn N10 O8'
_chemical_formula_weight         955.05
_chemical_name_systematic
<i>catena</i>-Poly[[[<i>N</i>,<i>N</i>'-(1,2-phenylene)bis(pyridine-2-carboxamidato)-\k^4^<i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>''']iron(III)]-\m-cyanido-\k^2^<i>C</i>:<i>N</i>-[bis(4,4'-bipyridine-\k<i>N</i>)bis(methanol-\k<i>O</i>)manganese(II)]-\m-cyanido-\k^2^<i>N</i>:<i>C</i>]
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                113.317(4)
_cell_angle_beta                 104.231(4)
_cell_angle_gamma                90.973(4)
_cell_formula_units_Z            2
_cell_length_a                   10.404(3)
_cell_length_b                   13.969(4)
_cell_length_c                   16.226(4)
_cell_measurement_reflns_used    1980
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.030
_cell_measurement_theta_min      2.671
_cell_volume                     2081.8(10)
_computing_cell_refinement
;
SAINT-Plus (Bruker, 2001)
;
_computing_data_collection
;
APEX2 (Bruker, 2004)
;
_computing_data_reduction
;
SAINT-Plus (Bruker, 2001)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_av_unetI/netI     0.0884
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10291
_diffrn_reflns_theta_full        25.100
_diffrn_reflns_theta_max         25.100
_diffrn_reflns_theta_min         2.139
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.783
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            dark-brown
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_description       block
_exptl_crystal_F_000             980
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.190
_refine_diff_density_max         0.738
_refine_diff_density_min         -0.736
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     570
_refine_ls_number_reflns         7320
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.984
_refine_ls_R_factor_all          0.1293
_refine_ls_R_factor_gt           0.0594
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0922P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1462
_refine_ls_wR_factor_ref         0.1768
_reflns_number_gt                4047
_reflns_number_total             7320
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            yp3197sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        2081.8(9)
_cod_database_code               2021789
_shelx_estimated_absorpt_t_min   0.805
_shelx_estimated_absorpt_t_max   0.865
_shelx_hkl_checksum              42431
_shelx_res_checksum              41154