Tetraaqua-1κ^4^<i>O</i>-bis(ε-caprolactam-1κ<i>O</i>)-μ-cyano-1:2κ^2^<i>N</i>:<i>C</i>-pentacyano-2κ^5^<i>C</i>-iron(III)yttrium(III), a novel cyano-bridged dinuclear complex
Zhou, Bei Chuan; Kou, Hui-Zhong; He, Yi; Xiong, Ming; Wang, Ru-Ji; Li, Yadong; Acta Crystallographica Section C 58 (2002) m478–m480; doi:10.1107/S0108270102014026

data_2012962
_publ_section_title
;Tetraaqua-1\k^4^<i>O</i>-bis(\e-caprolactam-1\k<i>O</i>)-\m-cyano-1:2\k^2^<i>N</i>:<i>C</i>-pentacyano-2\k^5^<i>C</i>-iron(III)yttrium(III),
 a novel cyano-bridged dinuclear complex
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m478
_journal_page_last               m480
_journal_paper_doi               10.1107/S0108270102014026
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Fe Y (C6 H11 N O)2 (C N)6 (H2 O)4]'
_chemical_formula_moiety         'C18 H30 Fe N8 O6 Y'
_chemical_formula_structural     '[Fe Y (C6 H11 N O)2 (C N)6 (H2 O)4]'
_chemical_formula_sum            'C18 H30 Fe N8 O6 Y'
_chemical_formula_weight         599.26
_chemical_name_systematic
;
Tetraaqua-1\k^4^O-bis(\e-caprolactam-1\kO)-\m-cyano-1:2\k^2^N:C-pentacyano-
2\k^5^C-iron(III)yttrium(III)
;
_space_group_IT_number           15
_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           SHELXL97
_cell_angle_alpha                90
_cell_angle_beta                 104.15(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.006(3)
_cell_length_b                   12.951(3)
_cell_length_c                   15.011(3)
_cell_measurement_reflns_used    4518
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.96
_cell_measurement_theta_min      2.38
_cell_volume                     2640.3(10)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'PLATON (Spek, 2002)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean '15 \\times 15 microns'
_diffrn_measured_fraction_theta_full 0.939
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_device_type  'Make Model CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.038
_diffrn_reflns_av_sigmaI/netI    0.053
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            12364
_diffrn_reflns_theta_full        33.46
_diffrn_reflns_theta_max         33.46
_diffrn_reflns_theta_min         2.17
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    2.783
_exptl_absorpt_correction_T_max  0.606
_exptl_absorpt_correction_T_min  0.445
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1228
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.81
_refine_diff_density_min         -0.55
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     161
_refine_ls_number_reflns         4853
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.064
_refine_ls_R_factor_gt           0.044
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0132P)^2^+5.7178P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.082
_refine_ls_wR_factor_ref         0.087
_reflns_number_gt                3691
_reflns_number_total             4853
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ta1385.cif
_cod_data_source_block           I
_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 

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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               2012962
_cod_database_fobs_code          2012962