Polymorphs of phenazine hexacyanoferrate(II) hydrate: supramolecular isomerism in a 2D hydrogen-bonded network
Cvrtila, Ivica; Stilinović, Vladimir; Acta Crystallographica Section B 77 (2021) –; doi:10.1107/S2052520621000275

data_2108787
_publ_section_title
;
 Polymorphs of phenazine hexacyanoferrate(II) hydrate: supramolecular
 isomerism in a 2D hydrogen-bonded network
;
_journal_coeditor_code           AW5051
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2052520621000275
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac
'(C12 H9 N2)3 [Fe (C N)4 (H C N)2] [Fe(C N)3 (H C N)3], 2C12 H8 N2, 2H2 O1'
_chemical_formula_moiety
'3(C12 H9 N2 +), C6 H2 Fe N6 2-, C6 H3 Fe N6 -, 2(C12 H8 N2), 2(H2 O1)'
_chemical_formula_sum            'C72 H52 Fe2 N22 O2'
_chemical_formula_weight         1369.05
_chemical_name_systematic
;
Tris(phenazinium) tetracyanobis(hydrogen cyanide)ferrate(II)
triscyanotris(hydrogen cyanide)ferrate(II)--phenazine--water (1/2/2)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
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_audit_update_record
;
2021-01-21 # Formatted by IUCr publCIF

;
_cell_angle_alpha                90
_cell_angle_beta                 110.894(3)
_cell_angle_gamma                90
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_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction, 2008)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2008)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction, 2008)
;
_computing_molecular_graphics
;
Mercury (Macrae et al., 2020),
ORTEP-3 (Farrugia, 2012) and
POV-Ray (Persistence of Vision Pty Ltd, 2004)
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_diffrn_measured_fraction_theta_max 0.982
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;
Oxford Diffraction Xcalibur CCD
;
_diffrn_measurement_method       'omega scan'
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_diffrn_reflns_limit_h_min       -22
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_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            55801
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.982
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;
(CrysAlis RED; Oxford Diffraction, 2008)
;
_exptl_crystal_colour            red
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_exptl_crystal_description       needle
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_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.458
_refine_diff_density_min         -0.331
_refine_diff_density_rms         0.037
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.740
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     931
_refine_ls_number_reflns         13853
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      0.740
_refine_ls_R_factor_all          0.0847
_refine_ls_R_factor_gt           0.0313
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0248P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0522
_refine_ls_wR_factor_ref         0.0568
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7178
_reflns_number_total             13853
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            aw5051sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2108787
_publcif_datablock.id            {27b4530e-46bb-455a-a2a4-49b3d316e199}
_shelx_shelxl_version_number     2018/3
_exptl_absorpt_special_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_shelx_res_checksum              44687
_shelx_hkl_checksum              23510
_cod_database_fobs_code 2108787