Substituent effects on spin-crossover Fe(II)N<sub>4</sub>O<sub>2</sub> pyrenylhydrazone complexes.
Wang, Xuan; Zhang, Nan; Kou, Hui-Zhong; Dalton transactions (Cambridge, England : 2003) 53 (2024) 16592–16597; doi:10.1039/d4dt00904e

data_7716765
_publ_section_title
;
 Substituent effects on spin-crossover Fe(II)N<sub>4</sub>O<sub>2</sub>
 pyrenylhydrazone complexes.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16592
_journal_page_last               16597
_journal_paper_doi               10.1039/d4dt00904e
_journal_volume                  53
_journal_year                    2024
_chemical_formula_sum            'C54 H44 Fe N6 O4'
_chemical_formula_weight         896.80
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2024-03-08 deposited with the CCDC.	2024-07-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.151(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.9572(5)
_cell_length_b                   8.8976(2)
_cell_length_c                   29.1652(7)
_cell_measurement_reflns_used    4896
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      64.9490
_cell_measurement_theta_min      3.7960
_cell_volume                     4382.63(19)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.907
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_unetI/netI     0.0478
_diffrn_reflns_Laue_measured_fraction_full 0.907
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            15715
_diffrn_reflns_point_group_measured_fraction_full 0.907
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         65.132
_diffrn_reflns_theta_min         3.832
_exptl_absorpt_coefficient_mu    3.207
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_description       needle
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.525
_refine_diff_density_min         -0.477
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     588
_refine_ls_number_reflns         7190
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0683
_refine_ls_R_factor_gt           0.0492
_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^)+(0.0550P)^2^+3.6268P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1187
_refine_ls_wR_factor_ref         0.1358
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5643
_reflns_number_total             7190
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt00904e2.cif
_cod_data_source_block           exp_6954
_cod_depositor_comments
'Adding full bibliography for 7716761--7716766.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7716765
_shelx_estimated_absorpt_t_min   0.566
_shelx_estimated_absorpt_t_max   0.783
_shelxl_version_number           2013-2
_shelx_res_checksum              64531
_shelx_hkl_checksum              11636