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_2022646
_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      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   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 110.0170(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.4901(2)
_cell_length_b                   18.3242(5)
_cell_length_c                   10.6219(3)
_cell_measurement_reflns_used    9954
_cell_measurement_temperature    298.0(10)
_cell_measurement_theta_max      32.04
_cell_measurement_theta_min      2.32
_cell_volume                     1369.79(7)
_computing_cell_refinement
;
SAINT (Bruker, 2017)
;
_computing_data_collection
;
APEX2 (Bruker, 2017)
;
_computing_data_reduction
;
SAINT (Bruker, 2017)
;
_computing_molecular_graphics
;
XP in SHELXTL-Plus (Sheldrick, 2008) and Mercury (Macrae <i>et al.</i>,
2020)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2018 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      298.0(10)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Kappa APEX CCD area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_measurement_specimen_support Mitegen
_diffrn_radiation_monochromator  Triumph
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0506
_diffrn_reflns_av_unetI/netI     0.0257
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            59826
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.141
_diffrn_reflns_theta_min         2.223
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.107
_exptl_absorpt_correction_T_max  0.9458
_exptl_absorpt_correction_T_min  0.7681
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2017)
;
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_description       Needle
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.482
_exptl_crystal_size_mid          0.253
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.300
_refine_diff_density_min         -0.412
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     192
_refine_ls_number_reflns         5235
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0331
_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^)+(0.0352P)^2^+0.4096P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0770
_refine_ls_wR_factor_ref         0.0887
_reflns_number_gt                3944
_reflns_number_total             5235
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            dg3032sup1.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2022646
_shelx_estimated_absorpt_t_min   0.617
_shelx_estimated_absorpt_t_max   0.888
_shelx_hkl_checksum              66587
_shelx_res_checksum              16751
_cod_database_fobs_code 2022646