Spin crossover in iron(ii) complexes with ferrocene-bearing triazole-pyridine ligands.
Romero-Morcillo, Tania; Valverde-Muñoz, Francisco Javier; Piñeiro-López, Lucía; Muñoz, M Carmen; Romero, Tomás; Molina, Pedro; Real, José A; Dalton transactions (Cambridge, England : 2003) 44 (2015) 18911–18918; doi:10.1039/c5dt03084f

data_7036721
_publ_section_title
;
 Spin crossover in iron(ii) complexes with ferrocene-bearing
 triazole-pyridine ligands.
;
_journal_issue                   43
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              18911
_journal_page_last               18918
_journal_paper_doi               10.1039/c5dt03084f
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C37 H29 Cl3 Fe3 N10 S2'
_chemical_formula_weight         951.72
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-09-14 deposited with the CCDC.
2015-09-30 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 107.292(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.7636(4)
_cell_length_b                   15.0400(8)
_cell_length_c                   18.9806(9)
_cell_measurement_reflns_used    3356
_cell_measurement_temperature    275(1)
_cell_measurement_theta_max      25.3870
_cell_measurement_theta_min      3.8920
_cell_volume                     2116.09(19)
_computing_cell_refinement       'HKL DENZO'
_computing_data_collection       COLLECT
_computing_data_reduction        'HKL DENZO and SCALEPACK'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia 1997)'
_computing_publication_material  'WinGX publication routines (Faruguia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    SHELXS-97
_diffrn_ambient_temperature      275(1)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.866
_diffrn_measurement_device_type  KappaCCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_sigmaI/netI    0.0559
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10415
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.91
_diffrn_reflns_theta_min         3.28
_exptl_absorpt_coefficient_mu    1.343
_exptl_absorpt_correction_T_max  0.8240
_exptl_absorpt_correction_T_min  0.7941
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Empirical absorption correction:XABS2'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             964
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.715
_refine_diff_density_min         -0.595
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.946
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         5297
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.946
_refine_ls_R_factor_all          0.0987
_refine_ls_R_factor_gt           0.0658
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.013
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2000
_refine_ls_wR_factor_ref         0.2283
_reflns_number_gt                3407
_reflns_number_total             5297
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt03084f2.cif
_cod_data_source_block           compound1_275K
_cod_depositor_comments
'Adding full bibliography for 7036721--7036723.cif.'
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7036721