Crystal structures of tetramethylammonium (2,2'-bipyridine)tetracyanidoferrate(III) trihydrate and poly[[(2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')di-μ~2~-cyanido-dicyanido(μ-ethylenediamine)(ethylenediamine-κ^2^<i>N</i>,<i>N</i>')cadmium(II)iron(II)] monohydrate]
Chanthee, Songwuit; Punyain, Wikorn; Namuangrak, Supawadee; Chainok, Kittipong; Acta Crystallographica Section E 72 (2016) 741–746; doi:10.1107/S2056989016006848

data_2241674
_publ_section_title
;
 Crystal structures of tetramethylammonium
 (2,2'-bipyridine)tetracyanidoferrate(III) trihydrate and
 poly[[(2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')di-\m~2~-cyanido-dicyanido(\m-ethylenediamine)(ethylenediamine-\k^2^<i>N</i>,<i>N</i>')cadmium(II)iron(II)]
 monohydrate]
;
_journal_coeditor_code           BG2584
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              741
_journal_page_last               746
_journal_paper_doi               10.1107/S2056989016006848
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '(C4 H12 N) [Fe (C N)4 (C10 H8 N2)], 3H2 O'
_chemical_formula_moiety         'C4 H12 N +, C14 H8 Fe N6 -, 3(H2 O)'
_chemical_formula_sum            'C18 H26 Fe N7 O3'
_chemical_formula_weight         444.31
_chemical_name_systematic
;
Tetramethylammonium
(2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')tetracyanidoferrate(III)
trihydrate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_cell_angle_alpha                104.107(4)
_cell_angle_beta                 99.695(4)
_cell_angle_gamma                92.235(4)
_cell_formula_units_Z            2
_cell_length_a                   6.8690(9)
_cell_length_b                   11.9405(16)
_cell_length_c                   14.2731(17)
_cell_measurement_reflns_used    9941
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      36.36
_cell_measurement_theta_min      3.00
_cell_volume                     1115.2(2)
_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
publCIF (Westrip, 2010) and enCIFer (Allen <i>et al.</i>,  2004)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 10.5
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'four-circle KAPPA diffractometer'
_diffrn_measurement_device_type  'Bruker APEXII D8 QUEST CMOS'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'graphiteDouble Bounce Multilayer Mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0716
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            20120
_diffrn_reflns_theta_full        25.205
_diffrn_reflns_theta_max         25.205
_diffrn_reflns_theta_min         2.994
_exptl_absorpt_coefficient_mu    0.708
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6905
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             466
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.719
_refine_diff_density_min         -0.593
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     321
_refine_ls_number_reflns         3982
_refine_ls_number_restraints     87
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0794
_refine_ls_R_factor_gt           0.0526
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0712P)^2^+0.9213P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1277
_refine_ls_wR_factor_ref         0.1417
_reflns_number_gt                3015
_reflns_number_total             3982
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bg2584sup1.cif
_cod_data_source_block           I
_cod_database_code               2241674
_shelx_estimated_absorpt_t_min   0.860
_shelx_estimated_absorpt_t_max   0.946
_cod_database_fobs_code 2241674