Low dimensional cyano-bridged heterobimetallic M‒FeIII(M = NiII, CuII) complexes constructed from Mer-[FeIII(qcq)(CN)3]−building blocks: syntheses, structures and magnetic properties
Zhou, Hongbo; Yan, Jiahao; Shen, Xiaoping; Zhou, Hu; Yuan, Aihua; RSC Adv. 4 (2014) 61–; doi:10.1039/C3RA45218B

data_7239358
_publ_section_title
;
 Low dimensional cyano-bridged heterobimetallic M--FeIII(M = NiII, CuII)
 complexes constructed from Mer-[FeIII(qcq)(CN)3]&#x2212;building blocks:
 syntheses, structures and magnetic properties
;
_journal_issue                   1
_journal_name_full               'RSC Adv.'
_journal_page_first              61
_journal_paper_doi               10.1039/C3RA45218B
_journal_volume                  4
_journal_year                    2014
_chemical_formula_moiety
'C60 H60 Fe2 N16 Ni O2, 2(C3 H7 N O), 2(H2 O)'
_chemical_formula_sum            'C66 H78 Fe2 N18 Ni O6'
_chemical_formula_weight         1389.87
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 121.075(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.8501(15)
_cell_length_b                   16.246(2)
_cell_length_c                   19.5463(13)
_cell_measurement_reflns_used    3912
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      23.57
_cell_measurement_theta_min      2.12
_cell_volume                     7030.7(11)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_sigmaI/netI    0.0547
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            16527
_diffrn_reflns_theta_full        26.03
_diffrn_reflns_theta_max         26.03
_diffrn_reflns_theta_min         3.48
_exptl_absorpt_coefficient_mu    0.734
_exptl_absorpt_correction_T_max  0.8
_exptl_absorpt_correction_T_min  0.7
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2912
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.249
_refine_diff_density_min         -0.418
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         6759
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0700
_refine_ls_R_factor_gt           0.0509
_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^)+(0.07P)^2^+1.99P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1203
_refine_ls_wR_factor_ref         0.1257
_reflns_number_gt                5101
_reflns_number_total             6759
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ra45218b.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        7030.8(11)
_cod_original_sg_symbol_H-M      'C2/c  '
_cod_database_code               7239358