Auxiliary alkyl chain modulated spin crossover behaviour of [Fe(H<sub>2</sub>Bpz<sub>2</sub>)<sub>2</sub>(C<sub><i>n</i></sub>-bipy)] complexes.
Guo, Yunnan; Rotaru, Aurelian; Müller-Bunz, Helge; Morgan, Grace G.; Zhang, Shishen; Xue, Shufang; Garcia, Yann; Dalton transactions (Cambridge, England : 2003) 50 (2021) 12835–12842; doi:10.1039/d1dt01787j

data_7707920
_publ_section_title
;
 Auxiliary alkyl chain modulated spin crossover behaviour of
 [Fe(H<sub>2</sub>Bpz<sub>2</sub>)<sub>2</sub>(C<sub><i>n</i></sub>-bipy)]
 complexes.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12835
_journal_page_last               12842
_journal_paper_doi               10.1039/d1dt01787j
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C34 H44 B2 Fe N10 O4'
_chemical_formula_sum            'C34 H44 B2 Fe N10 O4'
_chemical_formula_weight         734.26
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iter
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2021-05-27 deposited with the CCDC.	2021-07-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.7263(7)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   30.8770(3)
_cell_length_b                   14.3754(1)
_cell_length_c                   16.9723(2)
_cell_measurement_reflns_used    15068
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      76.7070
_cell_measurement_theta_min      4.1260
_cell_volume                     7401.85(13)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      130(2)
_diffrn_detector_area_resol_mean 10.3196
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_av_unetI/netI     0.0282
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            42784
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.867
_diffrn_reflns_theta_min         3.402
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    3.687
_exptl_absorpt_correction_T_max  0.862
_exptl_absorpt_correction_T_min  0.607
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
; 
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015) 
Numerical absorption correction based on gaussian integration over 
a multifaceted crystal model 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            'clear brown'
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_description       needle
_exptl_crystal_F_000             3088
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.064
_exptl_crystal_size_min          0.047
_refine_diff_density_max         0.409
_refine_diff_density_min         -0.311
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     462
_refine_ls_number_reflns         7769
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0335
_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^)+(0.0508P)^2^+2.6637P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0851
_refine_ls_wR_factor_ref         0.0894
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6998
_reflns_number_total             7769
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt01787j2.cif
_cod_data_source_block           gar12
_cod_depositor_comments
'Adding full bibliography for 7707918--7707921.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7707920
_shelxl_version_number           2014-3
_shelx_res_checksum              9337
_shelx_hkl_checksum              70580