Triaqua-1κ^3^<i>O</i>-μ-cyanido-1:2κ^2^<i>N</i>:<i>C</i>-pentacyanido-2κ^5^<i>C</i>-tetrakis(dimethylformamide-1κ<i>O</i>)-1-holmium(III)-2-iron(III) monohydrate
Li, Hong-Fang; Zhao, Qi-Hua; Xie, Ming-Jin; Yang, Fan; Acta Crystallographica Section E 67 (2011) m1094–m1095; doi:10.1107/S160053681102695X

data_2231340
_publ_section_title
;
 Triaqua-1\k^3^<i>O</i>-\m-cyanido-1:2\k^2^<i>N</i>:<i>C</i>-pentacyanido-2\k^5^<i>C</i>-tetrakis(dimethylformamide-1\k<i>O</i>)-1-holmium(III)-2-iron(III)
 monohydrate
;
_journal_coeditor_code           VN2013
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1094
_journal_page_last               m1095
_journal_paper_doi               10.1107/S160053681102695X
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac
'[Fe0.98 Ho Ru0.02 (C N)6 (C3 H7 N O)4 (H2 O)3], H2 O'
_chemical_formula_moiety         'C18 H34 Fe0.98 Ho N10 O7 Ru0.02, H2 O'
_chemical_formula_sum            'C18 H36 Fe0.98 Ho N10 O8 Ru0.02'
_chemical_formula_weight         742.25
_chemical_name_systematic
;
Triaqua-1\k^3^<i>O</i>-\m-cyanido-1:2\k^2^<i>N</i>:<i>C</i>-pentacyanido-
2\k^5^<i>C</i>-tetrakis(dimethylformamide-1\k<i>O</i>)-1-holmium(III)-2-
iron(III) monohydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 128.208(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.6587(15)
_cell_length_b                   8.9235(8)
_cell_length_c                   25.2750(16)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.74
_cell_measurement_theta_min      2.32
_cell_volume                     3129.5(5)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII 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  0.0296
_diffrn_reflns_av_sigmaI/netI    0.0342
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            19042
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    3.026
_exptl_absorpt_correction_T_max  0.5828
_exptl_absorpt_correction_T_min  0.4638
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1485.8
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.947
_refine_diff_density_min         -1.039
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     393
_refine_ls_number_reflns         6392
_refine_ls_number_restraints     120
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0416
_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^)+(0.0763P)^2^+11.5358P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1230
_refine_ls_wR_factor_ref         0.1305
_reflns_number_gt                5217
_reflns_number_total             6392
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            vn2013.cif
_cod_data_source_block           I
_cod_original_cell_volume        3129.5(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2231340
_cod_database_fobs_code          2231340