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_7033815
_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 syn
_chemical_formula_moiety
'C68 H76 Cu2 Fe2 N24, 2(C3 H7 N O), 2(C H4 O),7(H2O)'
_chemical_formula_sum            'C76 H112 Cu2 Fe2 N26 O11'
_chemical_formula_weight         1804.70
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 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                80.207(4)
_cell_angle_beta                 84.697(4)
_cell_angle_gamma                69.378(5)
_cell_formula_units_Z            1
_cell_length_a                   10.2968(6)
_cell_length_b                   13.7993(8)
_cell_length_c                   17.7819(9)
_cell_measurement_reflns_used    1986
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.971
_cell_measurement_theta_min      2.579
_cell_volume                     2328.8(2)
_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<i>b</i>)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008<i>b</i>)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008<i>b</i>)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008<i>b</i>)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0335
_diffrn_reflns_av_sigmaI/netI    0.0740
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17599
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    0.822
_exptl_absorpt_correction_T_max  0.8594
_exptl_absorpt_correction_T_min  0.8146
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            dark-brown
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             948
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.146
_refine_diff_density_min         -0.470
_refine_diff_density_rms         0.099
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1062
_refine_ls_number_reflns         12125
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0888
_refine_ls_R_factor_gt           0.0658
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0925P)^2^+4.7261P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1646
_refine_ls_wR_factor_ref         0.1804
_reflns_number_gt                9362
_reflns_number_total             12125
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt03274h2.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 7033812--7033815.cif.'
_cod_original_sg_symbol_H-M      P1
_cod_database_code               7033815