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_7237546
_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 H118 Fe N4 O8'
_chemical_formula_sum            'C74 H118 Fe N4 O8'
_chemical_formula_weight         1247.57
_chemical_name_common            '[Fe12i(C22)(bpea)]n'
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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             31-Aug-2012
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.300(3)
_cell_angle_beta                 90.396(3)
_cell_angle_gamma                104.379(3)
_cell_formula_units_Z            2
_cell_length_a                   8.8292(5)
_cell_length_b                   13.3483(8)
_cell_length_c                   38.144(2)
_cell_measurement_reflns_used    56537
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      23.32
_cell_measurement_theta_min      3.22
_cell_volume                     4278.2(4)
_computing_cell_refinement       'APEX2 v2012.4-3 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service v3.0.21'
_computing_data_reduction        'SAINT V8.18C (Bruker AXS Inc., 2011)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.933
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measurement_device       'fixed-chi three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8Venture'
_diffrn_measurement_method       'mix of phi and omega scans'
_diffrn_radiation_collimation    0.8_mm
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0966
_diffrn_reflns_av_sigmaI/netI    0.1394
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            56143
_diffrn_reflns_theta_full        23.38
_diffrn_reflns_theta_max         23.38
_diffrn_reflns_theta_min         2.17
_diffrn_source_current           50
_diffrn_source_power             2.5
_diffrn_source_type              'Bruker TXS'
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.222
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_correction_T_min  0.5670
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.968
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          0.303
_exptl_crystal_size_mid          0.139
_exptl_crystal_size_min          0.024
_refine_diff_density_max         0.449
_refine_diff_density_min         -0.541
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     790
_refine_ls_number_reflns         11638
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.1549
_refine_ls_R_factor_gt           0.0757
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0987P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1711
_refine_ls_wR_factor_ref         0.1952
_reflns_number_gt                6242
_reflns_number_total             11638
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8tc05580g5.cif
_cod_data_source_block           qq004
_cod_original_cell_volume        4278.3(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7237546