Spin crossover behavior in a family of iron(II) zigzag chain coordination polymers.
Matouzenko, Galina S.; Perrin, Monique; Le Guennic, Boris; Genre, Caroline; Molnár, Gábor; Bousseksou, Azzedine; Borshch, Serguei A.; Dalton transactions (Cambridge, England : 2003)  (2007) 934–942; doi:10.1039/b615410g

data_7005050
_publ_section_title
;
 Spin crossover behavior in a family of iron(II) zigzag chain
 coordination polymers.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              934
_journal_page_last               942
_journal_paper_doi               10.1039/b615410g
_journal_year                    2007
_chemical_formula_sum            'C30 H30 Cl2 Fe N8 O9'
_chemical_formula_weight         773.37
_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                 133.195(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.897(2)
_cell_length_b                   13.968(2)
_cell_length_c                   16.456(2)
_cell_measurement_temperature    293(2)
_cell_volume                     3836.9(9)
_computing_cell_refinement       DENZO
_computing_data_collection       DENZO(Otwinowski&Minor,1997)
_computing_data_reduction        DENZO
_computing_molecular_graphics    PLATON
_computing_publication_material  SHELX97'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'NONIUS KAPPA CCD'
_diffrn_measurement_method       'area detector'
_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  0.0400
_diffrn_reflns_av_sigmaI/netI    0.0747
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4875
_diffrn_reflns_theta_full        23.48
_diffrn_reflns_theta_max         23.48
_diffrn_reflns_theta_min         3.06
_exptl_absorpt_coefficient_mu    0.590
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1592
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.556
_refine_diff_density_min         -0.293
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         2815
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.1673
_refine_ls_R_factor_gt           0.1005
_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^)+(0.1956P)^2^+6.1460P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2652
_refine_ls_wR_factor_ref         0.3278
_reflns_number_gt                1579
_reflns_number_total             2815
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b615410g.txt
_cod_data_source_block           Matouzenko_compound3
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C30 H30 Cl2 Fe1 N8 O9'
_cod_database_code               7005050