The Synthesis and Crystal Structures of New One- and Two-Dimensional Fe(II) Coordination Polymers Using Imidazole Derivatives
Kosuge, Ryota; Kawasaki, Takeshi; Kitase, Kosuke; Kosone, Takashi; Crystals 13 (2023) 1658–; doi:10.3390/cryst13121658

data_1570519
_publ_section_title
;
 The Synthesis and Crystal Structures of New One- and Two-Dimensional
 Fe(II) Coordination Polymers Using Imidazole Derivatives
;
_journal_issue                   12
_journal_name_full               Crystals
_journal_page_first              1658
_journal_paper_doi               10.3390/cryst13121658
_journal_volume                  13
_journal_year                    2023
_chemical_formula_sum            'C14 H16 Fe N8 Ni'
_chemical_formula_weight         410.91
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                90
_cell_angle_beta                 102.055(12)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.452(7)
_cell_length_b                   7.273(3)
_cell_length_c                   7.423(3)
_cell_measurement_reflns_used    572
_cell_measurement_temperature    275(2)
_cell_measurement_theta_max      24.91
_cell_measurement_theta_min      2.81
_cell_volume                     868.6(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      275(2)
_diffrn_measured_fraction_theta_full 0.949
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0438
_diffrn_reflns_Laue_measured_fraction_full 0.949
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            1116
_diffrn_reflns_point_group_measured_fraction_full 0.949
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_theta_full        25.029
_diffrn_reflns_theta_max         25.029
_diffrn_reflns_theta_min         2.532
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.931
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             420
_exptl_crystal_size_max          0.098
_exptl_crystal_size_mid          0.054
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.418
_refine_diff_density_min         -0.247
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.718
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     72
_refine_ls_number_reflns         1116
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.718
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0299
_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^)+(0.1000P)^2^+0.4984P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0868
_refine_ls_wR_factor_ref         0.1005
_reflns_Friedel_coverage         0.000
_reflns_number_gt                906
_reflns_number_total             1116
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            Compound1.cif
_cod_data_source_block           test05_a
_cod_original_cell_volume        868.7(6)
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               1570519
_shelx_shelxl_version_number     2017/1
_shelx_res_checksum              84443
_shelx_hkl_checksum              6761