Lattice water molecules tuned spin-crossover for an iron(ii) complex with thermal hysteresis.
Luo, Yang-Hui; Yang, Li-Jing; Liu, Qing-Ling; Ling, Yang; Wang, Wei; Sun, Bai-Wang; Dalton transactions (Cambridge, England : 2003) 43 (2014) 16937–16942; doi:10.1039/c4dt02587c

data_7032608
_publ_section_title
;
 Lattice water molecules tuned spin-crossover for an iron(ii) complex with
 thermal hysteresis.
;
_journal_issue                   44
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16937
_journal_page_last               16942
_journal_paper_doi               10.1039/c4dt02587c
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety
'2(C36 H36 Fe N6), C Cl N O2 S, 2(C N S), 6(O)'
_chemical_formula_sum            'C75 H72 Cl Fe2 N15 O8 S3'
_chemical_formula_weight         1554.81
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.761(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.4193(6)
_cell_length_b                   26.9922(11)
_cell_length_c                   14.3238(8)
_cell_measurement_reflns_used    6362
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      28.6060
_cell_measurement_theta_min      3.1580
_cell_volume                     3928.9(4)
_computing_cell_refinement       'CrystalClear (Rigaku, 2005)'
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku, 2005)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      130(2)
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Rigaku SCXmini diffractometer'
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0366
_diffrn_reflns_av_sigmaI/netI    0.0333
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19178
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         2.83
_exptl_absorpt_coefficient_mu    0.545
_exptl_absorpt_correction_T_max  0.924
_exptl_absorpt_correction_T_min  0.808
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku, 2005)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1616
_exptl_crystal_size_max          0.4368
_exptl_crystal_size_mid          0.3266
_exptl_crystal_size_min          0.1454
_refine_diff_density_max         1.030
_refine_diff_density_min         -0.648
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         4292
_refine_ls_number_restraints     112
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0832
_refine_ls_R_factor_gt           0.0685
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0250P)^2^+26.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1461
_refine_ls_wR_factor_ref         0.1550
_reflns_number_gt                3539
_reflns_number_total             4292
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt02587c2.cif
_cod_data_source_block           x-3
_cod_depositor_comments
'Adding full bibliography for 7032606--7032608.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7032608