Synthesis, crystal structures and magnetic properties of mer-cyanideiron(iii)-based 1D heterobimetallic cyanide-bridged chiral coordination polymers.
Zhang, Daopeng; Zhuo, Shuping; Zhang, Hongyan; Wang, Ping; Jiang, Jianzhuang; Dalton transactions (Cambridge, England : 2003) 44 (2015) 4655–4664; doi:10.1039/c4dt03274h

data_7033813
_publ_section_title
;
 Synthesis, crystal structures and magnetic properties of
 mer-cyanideiron(iii)-based 1D heterobimetallic cyanide-bridged chiral
 coordination polymers.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4655
_journal_page_last               4664
_journal_paper_doi               10.1039/c4dt03274h
_journal_volume                  44
_journal_year                    2015
_chemical_absolute_configuration rm
_chemical_formula_moiety
'C84H62Fe2Mn2N20O4, 2(C22H28MnN2O4),C2H3N,6(CH4O),2(H2O)'
_chemical_formula_sum            'C136 H149 Fe2 Mn4 N25 O20'
_chemical_formula_weight         2785.26
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-12-03 deposited with the CCDC.
2015-01-26 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 98.188(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   19.5297(5)
_cell_length_b                   14.9492(4)
_cell_length_c                   22.5824(5)
_cell_measurement_reflns_used    2134
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.612
_cell_measurement_theta_min      2.456
_cell_volume                     6525.8(3)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX II CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0371
_diffrn_reflns_av_sigmaI/netI    0.0875
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            24769
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.98
_exptl_absorpt_coefficient_mu    0.670
_exptl_absorpt_correction_T_max  0.8721
_exptl_absorpt_correction_T_min  0.8294
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            dark-brown
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2904
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.179
_refine_diff_density_min         -0.736
_refine_diff_density_rms         0.075
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.905(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1697
_refine_ls_number_reflns         18108
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0853
_refine_ls_R_factor_gt           0.0614
_refine_ls_shift/su_max          0.043
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0595P)^2^+7.1227P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1322
_refine_ls_wR_factor_ref         0.1459
_reflns_number_gt                14155
_reflns_number_total             18108
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt03274h2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7033812--7033815.cif.'
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               7033813