Diaqua-1κ<i>O</i>,3κ<i>O</i>-di-μ-cyanido-1:2κ^2^<i>N</i>:<i>C</i>;2:3κ^2^<i>C</i>:<i>N</i>-dicyanido-2κ^2^<i>C</i>-bis{4,4'-dibromo-2,2'-[propane-1,2-diylbis(nitrilomethylidyne)]diphenolato}-1κ^4^<i>O</i>,<i>N</i>,<i>N</i>',<i>O</i>';3κ^4^<i>O</i>,<i>N</i>,<i>N</i>',<i>O</i>'-1,3-diiron(III)-2-nickel(II)
Zhang, Xiutang; Wei, Peihai; Li, Bin; Acta Crystallographica Section E 64 (2008) m926–; doi:10.1107/S1600536808017893

data_2218636
_publ_section_title
Diaqua-1\k<i>O</i>,3\k<i>O</i>-di-\m-cyanido-1:2\k^2^<i>N</i>:<i>C</i>;2:3\k^2^<i>C</i>:<i>N</i>-dicyanido-2\k^2^<i>C</i>-bis{4,4'-dibromo-2,2'-[propane-1,2-diylbis(nitrilomethylidyne)]diphenolato}-1\k^4^<i>O</i>,<i>N</i>,<i>N</i>',<i>O</i>';3\k^4^<i>O</i>,<i>N</i>,<i>N</i>',<i>O</i>'-1,3-diiron(III)-2-nickel(II)
_journal_coeditor_code           CF2205
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m926
_journal_paper_doi               10.1107/S1600536808017893
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac
'[Fe2 Ni (C17 H14 Br2 N2 O2)2 (C N)4 (H2 O)2]'
_chemical_formula_moiety         'C38 H32 Br4 Fe2 N8 Ni O6'
_chemical_formula_sum            'C38 H32 Br4 Fe2 N8 Ni O6'
_chemical_formula_weight         1186.71
_chemical_name_systematic
;Diaqua-1\k<i>O</i>,3\k<i>O</i>-di-\m-cyanido-
1:2\k^2^<i>N</i>:<i>C</i>;2:3\k^2^<i>C</i>:<i>N</i>-dicyanido-2\k^2^<i>C</i>-
bis{4,4'-dibromo-2,2'-[propane-1,2-diylbis(nitrilomethylidyne)]diphenolato}-
1\k^4^<i>O</i>,<i>N</i>,<i>N</i>',<i>O</i>';3\k^4^<i>O</i>,<i>N</i>,<i>N</i>',
<i>O</i>'-1,3-diiron(III)-2-nickel(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 112.04(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.599(2)
_cell_length_b                   13.538(3)
_cell_length_c                   14.715(3)
_cell_measurement_reflns_used    3699
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.05
_cell_measurement_theta_min      3.01
_cell_volume                     2141.8(9)
_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)'
_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 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_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  0.0847
_diffrn_reflns_av_sigmaI/netI    0.0909
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13404
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         3.01
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.889
_exptl_absorpt_correction_T_max  0.641
_exptl_absorpt_correction_T_min  0.449
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.840
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.964
_refine_diff_density_min         -0.637
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     276
_refine_ls_number_reflns         3699
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.1131
_refine_ls_R_factor_gt           0.0656
_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^)+(0.09P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1511
_refine_ls_wR_factor_ref         0.1806
_reflns_number_gt                2263
_reflns_number_total             3699
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf2205.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_cell_volume        2141.8(7)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2218636
_cod_database_fobs_code          2218636