The flexibility of long chain substituents influences spin-crossover in isomorphous lipid bilayer crystals.
Galadzhun, Iurii; Kulmaczewski, Rafal; Shahid, Namrah; Cespedes, Oscar; Howard, Mark J.; Halcrow, Malcolm A.; Chemical communications (Cambridge, England) 57 (2021) 4039–4042; doi:10.1039/d1cc01073e

data_7128048
_publ_section_title
;
 The flexibility of long chain substituents influences spin-crossover in
 isomorphous lipid bilayer crystals.
;
_journal_issue                   33
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              4039
_journal_page_last               4042
_journal_paper_doi               10.1039/d1cc01073e
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C46 H66 Fe N10, 2(B F4)'
_chemical_formula_sum            'C46 H66 B2 F8 Fe N10'
_chemical_formula_weight         988.56
_chemical_name_systematic
Bis-[2-(4-dodecylpyrazol-1-yl)-6-(pyrazol-1-yl)pyridine]iron(II)ditetrafluoroborate
_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_date             2019-07-18
_audit_creation_method
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_audit_update_record
;
2021-02-20 deposited with the CCDC.	2021-03-22 downloaded from the CCDC.
;
_cell_angle_alpha                97.198(2)
_cell_angle_beta                 97.749(2)
_cell_angle_gamma                90.119(2)
_cell_formula_units_Z            4
_cell_length_a                   10.8639(2)
_cell_length_b                   15.2602(3)
_cell_length_c                   30.1058(6)
_cell_measurement_reflns_used    15793
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      35.554
_cell_measurement_theta_min      0.66
_cell_volume                     4905.63(17)
_computing_cell_refinement       'XIA2 0.4.0.438-g4431aaa (Winter, 2010)'
_computing_data_reduction        'XIA2 0.4.0.438-g4431aaa (Winter, 2010)'
_computing_molecular_graphics    'XSEED (Barbour, 2001)'
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'Fluid Film Devices'
_diffrn_measurement_method       'shutterless scans'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Diamond Light Source station I19'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.68890
_diffrn_reflns_av_R_equivalents  0.1643
_diffrn_reflns_av_unetI/netI     0.2344
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            57066
_diffrn_reflns_theta_full        24.62
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         0.67
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.354
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.997
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS (Sheldrick, 2002).  University of Gottingen, Germany.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2080
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: 1,2-dichloroethane/pentane'
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.005
_refine_diff_density_max         0.710
_refine_diff_density_min         -0.906
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.880
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1211
_refine_ls_number_reflns         23637
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.880
_refine_ls_R_factor_all          0.1937
_refine_ls_R_factor_gt           0.0755
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1659
_refine_ls_wR_factor_ref         0.2162
_reflns_number_gt                9791
_reflns_number_total             23637
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d1cc01073e2.cif
_cod_data_source_block           ig14C12MFe
_cod_depositor_comments
'Adding full bibliography for 7128045--7128048.cif.'
_cod_original_cell_volume        4905.63(16)
_cod_database_code               7128048
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C18A(H18A,H18B), C19A(H19A,H19B), C20A(H20A,H20B), C21A(H21A,H21B), C22A(H22A,
 H22B), C23A(H23A,H23B), C24A(H24A,H24B), C25A(H25A,H25B), C26A(H26A,H26B),
 C27A(H27A,H27B), C28A(H28A,H28B), C46A(H46A,H46B), C47A(H47A,H47B), C48A(H48A,
 H48B), C49A(H49A,H49B), C50A(H50A,H50B), C51A(H51A,H51B), C52A(H52A,H52B),
 C53A(H53A,H53B), C54A(H54A,H54B), C55A(H55A,H55B), C56A(H56A,H56B), C18B(H18C,
 H18D), C19B(H19C,H19D), C20B(H20C,H20D), C21B(H21C,H21D), C22B(H22C,H22D),
 C23B(H23C,H23D), C24B(H24C,H24D), C25B(H25C,H25D), C26B(H26C,H26D), C27B(H27C,
 H27D), C28B(H28C,H28D), C46B(H46C,H46D), C47B(H47C,H47D), C48B(H48C,H48D),
 C49B(H49C,H49D), C50B(H50C,H50D), C51B(H51C,H51D), C52B(H52C,H52D), C53B(H53C,
 H53D), C54B(H54C,H54D), C55B(H55C,H55D), C56B(H56C,H56D)
2.b Aromatic/amide H refined with riding coordinates:
 C4A(H4A), C5A(H5A), C6A(H6A), C10A(H10A), C11A(H11A), C12A(H12A), C15A(H15A),
 C17A(H17A), C32A(H32A), C33A(H33A), C34A(H34A), C38A(H38A), C39A(H39A),
 C40A(H40A), C43A(H43A), C45A(H45A), C4B(H4B), C5B(H5B), C6B(H6B), C10B(H10B),
 C11B(H11B), C12B(H12B), C15B(H15B), C17B(H17B), C32B(H32B), C33B(H33B),
 C34B(H34B), C38B(H38B), C39B(H39B), C40B(H40B), C43B(H43B), C45B(H45B)
2.c Idealised Me refined as rotating group:
 C29A(H29A,H29B,H29C), C57A(H57A,H57B,H57C), C29B(H29D,H29E,H29F), C57B(H57D,
 H57E,H57F)
;