Concomitant dimorphism in poly[di-μ-azido-(5,5'-dimethyl-2,2'-bipyridine)iron(II)]
Setifi, Zouaoui; Bernès, Sylvain; Geiger, David K.; Setifi, Fatima; Reedijk, Jan; Acta Crystallographica Section C 78 (2022) –; doi:10.1107/S2053229622006908

data_2022645
_publ_section_title
;
 Concomitant dimorphism in
 poly[di-\m-azido-(5,5'-dimethyl-2,2'-bipyridine)iron(II)]
;
_journal_coeditor_code           DG3032
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229622006908
_journal_volume                  78
_journal_year                    2022
_chemical_formula_iupac          '[Fe (N3)2 (C12 H12 N2)]'
_chemical_formula_moiety         'C12 H12 Fe N8'
_chemical_formula_sum            'C12 H12 Fe N8'
_chemical_formula_weight         324.15
_chemical_name_systematic
<i>catena</i>-Poly[[(5,5'-dimethyl-2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')iron(II)]-di-\m-azido-\k^2^<i>N</i>^1^:<i>N</i>^3^-[(5,5'-dimethyl-2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')iron(II)]-di-\m-azido-\k^2^<i>N</i>^1^:<i>N</i>^1^]
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 102.828(4)
_cell_angle_gamma                92.852(3)
_cell_formula_units_Z            2
_cell_length_a                   7.7235(7)
_cell_length_b                   9.4051(7)
_cell_length_c                   10.5846(9)
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_cell_measurement_theta_max      32.74
_cell_measurement_theta_min      2.37
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_computing_cell_refinement
;
SAINT (Bruker, 2017)
;
_computing_data_collection
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APEX2 (Bruker, 2017)
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SAINT (Bruker, 2017)
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_computing_molecular_graphics
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XP in SHELXTL-Plus (Sheldrick, 2008) and Mercury (Macrae <i>et al.</i>,
2020)
;
_computing_publication_material
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publCIF (Westrip, 2010)
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SHELXL2018 (Sheldrick, 2015b)
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;
SHELXT2018 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      298.0(10)
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_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker Kappa APEX CCD area detector'
_diffrn_measurement_method       '\w and \f scans'
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_max       11
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_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            54520
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_diffrn_reflns_theta_min         2.372
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.108
_exptl_absorpt_correction_T_max  0.9090
_exptl_absorpt_correction_T_min  0.8472
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_exptl_absorpt_process_details
;
(SADABS; Bruker, 2017)
;
_exptl_crystal_colour            Red
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_exptl_crystal_description       Prism
_exptl_crystal_F_000             332
_exptl_crystal_size_max          0.386
_exptl_crystal_size_mid          0.213
_exptl_crystal_size_min          0.132
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_refine_diff_density_min         -0.388
_refine_ls_extinction_method     none
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_refine_ls_number_constraints    0
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_refine_ls_number_reflns         5184
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.141
_refine_ls_R_factor_all          0.0782
_refine_ls_R_factor_gt           0.0474
_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^)+(0.0368P)^2^+0.6298P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.1281
_reflns_number_gt                3821
_reflns_number_total             5184
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            dg3032sup1.cif
_cod_data_source_block           I
_cod_database_code               2022645
_shelx_estimated_absorpt_t_min   0.674
_shelx_estimated_absorpt_t_max   0.868
_shelx_hkl_checksum              66325
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_cod_database_fobs_code 2022645