Coordination versatility of tridentate pyridyl aroylhydrazones towards iron: tracking down the elusive aroylhydrazono-based ferric spin-crossover molecular materials.
Shongwe, Musa S.; Al-Rahbi, Sumaiya H; Al-Azani, Mariam A; Al-Muharbi, Abdulaziz A; Al-Mjeni, Faizah; Matoga, Dariusz; Gismelseed, Abbasher; Al-Omari, Imaddin A; Yousif, Ali; Adams, Harry; Morris, Michael J.; Mikuriya, Masahiro; Dalton transactions (Cambridge, England : 2003) 41 (2012) 2500–2514; doi:10.1039/c1dt11407g

data_7017759
_publ_section_title
;
 Coordination versatility of tridentate pyridyl aroylhydrazones towards
 iron: tracking down the elusive aroylhydrazono-based ferric
 spin-crossover molecular materials.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2500
_journal_page_last               2514
_journal_paper_doi               10.1039/c1dt11407g
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C28 H24 Cl Fe N6 O6'
_chemical_formula_weight         631.83
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                71.4020(10)
_cell_angle_beta                 88.945(2)
_cell_angle_gamma                87.4680(10)
_cell_formula_units_Z            4
_cell_length_a                   11.6635(4)
_cell_length_b                   14.7148(5)
_cell_length_c                   17.9725(9)
_cell_measurement_reflns_used    8070
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.90
_cell_measurement_theta_min      2.16
_cell_volume                     2920.6(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.869
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0394
_diffrn_reflns_av_sigmaI/netI    0.0722
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            41361
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         31.09
_diffrn_reflns_theta_min         1.20
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.660
_exptl_absorpt_correction_T_max  0.9370
_exptl_absorpt_correction_T_min  0.7512
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1300
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
;
_refine_diff_density_max         2.910
_refine_diff_density_min         -2.579
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     747
_refine_ls_number_reflns         16294
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.1417
_refine_ls_R_factor_gt           0.0896
_refine_ls_shift/su_max          0.111
_refine_ls_shift/su_mean         0.003
_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          0.2702
_refine_ls_wR_factor_ref         0.3022
_reflns_number_gt                9104
_reflns_number_total             16294
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt11407g.txt
_cod_data_source_block           shr38p-1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7017759