Spin crossover iron(II) coordination polymer with fluorescent properties: correlation between emission properties and spin state.
Lochenie, Charles; Schötz, Konstantin; Panzer, Fabian; Kurz, Hannah; Maier, Bernadette; Puchtler, Florian; Agarwal, Seema; Köhler, Anna; Weber, Birgit; Journal of the American Chemical Society  (2017) –; doi:10.1021/jacs.7b10571

data_4126979
_publ_section_title
;
 Spin crossover iron(II) coordination polymer with fluorescent properties:
 correlation between emission properties and spin state.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.7b10571
_journal_year                    2017
_chemical_formula_moiety         'C60 H56 Fe2 N10 O14, 2(C H4 O)'
_chemical_formula_sum            'C62 H64 Fe2 N10 O16'
_chemical_formula_weight         1316.93
_chemical_name_common            '{(\m-bipy)[FeL5i(MeOH)]2.2 MeOH}'
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2016-03-30
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                65.731(3)
_cell_angle_beta                 82.036(4)
_cell_angle_gamma                82.580(4)
_cell_formula_units_Z            1
_cell_length_a                   7.9947(4)
_cell_length_b                   13.5976(5)
_cell_length_c                   14.9636(7)
_cell_measurement_reflns_used    17808
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      28.59
_cell_measurement_theta_min      1.50
_cell_volume                     1463.91(12)
_computing_cell_refinement       X-AREA-STOE
_computing_data_collection       X-AREA-STOE
_computing_data_reduction        X-AREA-STOE
_computing_molecular_graphics    ORTEP-III
_computing_publication_material  PLATON
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      133(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.918
_diffrn_measurement_device_type  STOE-STADIVARI
_diffrn_measurement_method       omega-scan
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0928
_diffrn_reflns_av_unetI/netI     0.0670
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.918
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16292
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.918
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         28.590
_diffrn_reflns_theta_min         1.499
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.577
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             686
_exptl_crystal_size_max          0.182
_exptl_crystal_size_mid          0.174
_exptl_crystal_size_min          0.163
_refine_diff_density_max         0.507
_refine_diff_density_min         -0.719
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         6866
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.968
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0558
_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^)+(0.1142P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1532
_refine_ls_wR_factor_ref         0.1614
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5424
_reflns_number_total             6866
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b10571_si_002.cif
_cod_data_source_block           cl081
_cod_original_cell_volume        1463.91(11)
_cod_database_code               4126979
_shelxl_version_number           2014-3
_shelx_res_checksum              29558
_shelx_hkl_checksum              71439