A probe of steric ligand substituent effects on the spin crossover of Fe(ii) complexes
Bartual-Murgui, C.; Vela, S.; Darawsheh, M.; Diego, R.; Teat, S. J.; Roubeau, O.; Aromí, G.; Inorganic Chemistry Frontiers 4 (2017) 1374–; doi:10.1039/C7QI00347A

data_4349755
_publ_section_title
;
 A probe of steric ligand substituent effects on the spin crossover of
 Fe(ii) complexes
;
_journal_issue                   8
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              1374
_journal_paper_doi               10.1039/C7QI00347A
_journal_volume                  4
_journal_year                    2017
_chemical_formula_moiety         'C26 H26 Fe N10, 2(Cl O4)'
_chemical_formula_sum            'C26 H26 Cl2 Fe N10 O8'
_chemical_formula_weight         733.32
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2017-02-21 deposited with the CCDC.
2017-07-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.768(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.3260(5)
_cell_length_b                   38.4690(19)
_cell_length_c                   9.6130(5)
_cell_measurement_reflns_used    1140
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      18.779
_cell_measurement_theta_min      2.515
_cell_volume                     3063.4(3)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker APEX 2'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX II QUAZAR'
_diffrn_measurement_method       '\f and \w rotation with narrow frames'
_diffrn_radiation_source         'multilayer monochromator ImuS'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0902
_diffrn_reflns_av_unetI/netI     0.0766
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            16899
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        22.465
_diffrn_reflns_theta_max         22.462
_diffrn_reflns_theta_min         2.927
_exptl_absorpt_coefficient_mu    0.733
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.653
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0877 before and 0.0650 after correction.
The Ratio of minimum to maximum transmission is 0.8764.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_description       plate
_exptl_crystal_F_000             1504
_exptl_crystal_preparation       ', Magnetic properties'
_exptl_crystal_size_max          0.151
_exptl_crystal_size_mid          0.103
_exptl_crystal_size_min          0.015
_refine_diff_density_max         0.406
_refine_diff_density_min         -0.523
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     471
_refine_ls_number_reflns         3964
_refine_ls_number_restraints     197
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.1004
_refine_ls_R_factor_gt           0.0591
_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^)+(0.0884P)^2^+2.3311P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1483
_refine_ls_wR_factor_ref         0.1749
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2572
_reflns_number_total             3964
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7qi00347a2.cif
_cod_data_source_block           1012bm167
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4349755
_shelx_estimated_absorpt_t_min   0.897
_shelx_estimated_absorpt_t_max   0.989
_shelxl_version_number           2014-3
_shelx_res_checksum              61188
_shelx_hkl_checksum              99361