mer-[Fe(pcq)(CN)3]-: A Novel Cyanide-Containing Building Block and Its Application to Assembling Cyanide-Bridged Trinuclear FeIII2MnII Complexes [pcq-= 8-(Pyridine-2-carboxamido)quinoline Anion]
Zhong-Hai Ni; Hui-Zhong Kou; Li-Fang Zhang; Wei-Wei Ni; Yun-Bo Jiang; Ai-Li Cui; Joan Ribas; Osamu Sato; Inorganic Chemistry 44 (2005) 9631–9633; doi:10.1021/ic051385v

data_4310253
_publ_section_title
;
mer-[Fe(pcq)(CN)3]-: A Novel Cyanide-Containing Building Block and Its
Application to Assembling Cyanide-Bridged Trinuclear FeIII2MnII Complexes
[pcq-= 8-(Pyridine-2-carboxamido)quinoline Anion]
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9631
_journal_page_last               9633
_journal_paper_doi               10.1021/ic051385v
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C57 H44 Fe2 Mn N16 O5'
_chemical_formula_weight         1199.72
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.0000(10)
_cell_angle_beta                 101.6990(10)
_cell_angle_gamma                90.0000(10)
_cell_formula_units_Z            4
_cell_length_a                   17.477(3)
_cell_length_b                   16.156(3)
_cell_length_c                   18.996(4)
_cell_measurement_reflns_used    60
_cell_measurement_temperature    293(2)
_cell_volume                     5252.3(17)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Rigaku IP'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.2124
_diffrn_reflns_av_sigmaI/netI    0.1303
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            37468
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.08
_exptl_absorpt_coefficient_mu    0.850
_exptl_absorpt_correction_T_max  0.921
_exptl_absorpt_correction_T_min  0.816
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       sheet
_exptl_crystal_F_000             2460
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.897
_refine_diff_density_min         -0.893
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     739
_refine_ls_number_reflns         10113
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0803
_refine_ls_R_factor_gt           0.0700
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0605P)^2^+7.1187P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1775
_refine_ls_wR_factor_ref         0.1877
_reflns_number_gt                8582
_reflns_number_total             10113
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic051385vsi20050815_120441_2.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        5252.5(16)
_cod_database_code               4310253