Thermal spin-crossover in the [M(3)Zn(6)Cl(6)L(12)] (M = Zn, Fe(II); L = 5,6-dimethoxy-1,2,3-benzotriazolate) system: structural, electrochemical, Mössbauer, and UV-Vis spectroscopic studies.
Biswas, Shyam; Tonigold, Markus; Kelm, Harald; Krüger, Hans-Jörg; Volkmer, Dirk; Dalton transactions (Cambridge, England : 2003) 39 (2010) 9851–9859; doi:10.1039/c0dt00556h

data_7026628
_publ_section_title
;
 Thermal spin-crossover in the [M(3)Zn(6)Cl(6)L(12)] (M = Zn, Fe(II); L =
 5,6-dimethoxy-1,2,3-benzotriazolate) system: structural, electrochemical,
 M\"ossbauer, and UV-Vis spectroscopic studies.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9851
_journal_page_last               9859
_journal_paper_doi               10.1039/c0dt00556h
_journal_volume                  39
_journal_year                    2010
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C96 H96 Cl6 Fe3 N36 O24 Zn6'
_chemical_formula_sum            'C96 H96 Cl6 Fe3 N36 O24 Zn6'
_chemical_formula_weight         2910.72
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 110.43(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   19.847(4)
_cell_length_b                   15.759(3)
_cell_length_c                   28.428(6)
_cell_measurement_reflns_used    45149
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      24.02
_cell_measurement_theta_min      1.69
_cell_volume                     8332(3)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1171
_diffrn_reflns_av_sigmaI/netI    0.1511
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            45149
_diffrn_reflns_theta_full        24.02
_diffrn_reflns_theta_max         24.02
_diffrn_reflns_theta_min         1.69
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'STOE IPDS'
_exptl_absorpt_coefficient_mu    1.257
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.160
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2952
_exptl_crystal_size_max          0.462
_exptl_crystal_size_mid          0.154
_exptl_crystal_size_min          0.077
_refine_diff_density_max         2.362
_refine_diff_density_min         -0.693
_refine_diff_density_rms         0.229
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     774
_refine_ls_number_reflns         13026
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.1603
_refine_ls_R_factor_gt           0.0901
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1533P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2656
_refine_ls_wR_factor_ref         0.2949
_reflns_number_gt                6319
_reflns_number_total             13026
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt00556h.txt
_cod_data_source_block           bis721b
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7026628