Amphiphilic iron(ii) spin crossover coordination polymers: crystal structures and phase transition properties
Weihermüller, Johannes; Schlamp, Stephan; Milius, Wolfgang; Puchtler, Florian; Breu, Josef; Ramming, Philipp; Hüttner, Sven; Agarwal, Seema; Göbel, Christoph; Hund, Markus; Papastavrou, Georg; Weber, Birgit; Journal of Materials Chemistry C 7 (2019) 1151–; doi:10.1039/C8TC05580G

data_7237548
_publ_section_title
;
 Amphiphilic iron(ii) spin crossover coordination polymers: crystal
 structures and phase transition properties
;
_journal_issue                   5
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              1151
_journal_paper_doi               10.1039/C8TC05580G
_journal_volume                  7
_journal_year                    2019
_chemical_formula_moiety         '(C74 H114 Fe N4 O8),(C7 H8)'
_chemical_formula_sum            'C81 H122 Fe N4 O8'
_chemical_formula_weight         1335.73
_chemical_name_common            '[FeL(C22)bpey]n'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/4
_cell_angle_alpha                85.974(6)
_cell_angle_beta                 85.177(6)
_cell_angle_gamma                73.555(6)
_cell_formula_units_Z            2
_cell_length_a                   8.9330(6)
_cell_length_b                   13.1250(10)
_cell_length_c                   35.302(3)
_cell_measurement_reflns_used    16568
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      28.49
_cell_measurement_theta_min      1.70
_cell_volume                     3951.0(5)
_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-2016/4 (Sheldrick, 2016)'
_computing_structure_solution    SIR2014
_diffrn_ambient_temperature      133(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.954
_diffrn_measured_fraction_theta_max 0.870
_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  0.2176
_diffrn_reflns_av_unetI/netI     0.1820
_diffrn_reflns_Laue_measured_fraction_full 0.954
_diffrn_reflns_Laue_measured_fraction_max 0.870
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            36530
_diffrn_reflns_point_group_measured_fraction_full 0.954
_diffrn_reflns_point_group_measured_fraction_max 0.870
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         28.581
_diffrn_reflns_theta_min         1.159
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.240
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.045
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.204
_exptl_crystal_size_mid          0.119
_exptl_crystal_size_min          0.115
_refine_diff_density_max         2.177
_refine_diff_density_min         -1.179
_refine_diff_density_rms         0.212
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.283
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     847
_refine_ls_number_reflns         17564
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.283
_refine_ls_R_factor_all          0.2631
_refine_ls_R_factor_gt           0.1706
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3967
_refine_ls_wR_factor_ref         0.4733
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7641
_reflns_number_total             17564
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8tc05580g4.cif
_cod_data_source_block           kd016
_cod_database_code               7237548
_shelx_shelxl_version_number     2016/4
_shelx_res_checksum              7833
_shelx_hkl_checksum              7543