A cyano-bridged tubular coordination polymer with dominant ferromagnetic interactions.
Zhuang, Peng-Fei; Liu, Tao; Xie, Xian-Hui; He, Cheng; Duan, Chun-Ying; Dalton transactions (Cambridge, England : 2003) 44 (2015) 464–467; doi:10.1039/c4dt02056a

data_7032966
_publ_section_title
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 A cyano-bridged tubular coordination polymer with dominant ferromagnetic
 interactions.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              464
_journal_page_last               467
_journal_paper_doi               10.1039/c4dt02056a
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         '0.5(C84 H60 Fe6 Mn6 N36 O6)'
_chemical_formula_sum            'C42 H32 Fe3 Mn3 N18 O4'
_chemical_formula_weight         1185.22
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3'
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2014-10-20
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2014.10.08 svn.r3027 for OlexSys, GUI svn.r3563)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   29.511(5)
_cell_length_b                   29.511(5)
_cell_length_c                   9.591(4)
_cell_measurement_temperature    296(2)
_cell_volume                     7234(3)
_computing_data_collection       'Bruker SMART'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0624
_diffrn_reflns_av_unetI/netI     0.0534
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            16640
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.577
_diffrn_reflns_theta_min         2.268
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.702
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.632
_exptl_crystal_description       block
_exptl_crystal_F_000             3570
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.025
_refine_diff_density_min         -0.909
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3732
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0738
_refine_ls_R_factor_gt           0.0494
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0610P)^2^+6.6253P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1188
_refine_ls_wR_factor_ref         0.1278
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2640
_reflns_number_total             3732
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4dt02056a2.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 7032966.cif.'
_cod_original_cell_volume        7234(4)
_cod_database_code               7032966
_shelxl_version_number           2014/6
_shelx_estimated_absorpt_t_max   0.727
_shelx_estimated_absorpt_t_min   0.686
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Fixed U11: Fe1(0.030333) Mn2(0.032667) C1(0.042333)
 Fixed U12: Fe1(0.002887) Mn2(0.011547) C1(0.006351)
 Fixed U13: Fe1(-0) Mn2(0) C1(0.000577)
 Fixed U22: Fe1(0.035) Mn2(0.054) C1(0.099)
 Fixed U23: Fe1(0.002) Mn2(0) C1(0.015)
 Fixed U33: Fe1(0.016) Mn2(0.021) C1(0.034)
3.a Riding coordinates:
 O1(H1A,H1B)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10)
;
_shelx_res_checksum              96597
_olex2_submission_special_instructions 'No special instructions were received'