Synthesis and characterization of 1D iron(II) spin crossover coordination polymers with hysteresis.
Bauer, Wolfgang; Lochenie, Charles; Weber, Birgit; Dalton transactions (Cambridge, England : 2003) 43 (2014) 1990–1999; doi:10.1039/c3dt52635f

data_7028867
_publ_section_title
;
 Synthesis and characterization of 1D iron(II) spin crossover coordination
 polymers with hysteresis.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1990
_journal_page_last               1999
_journal_paper_doi               10.1039/c3dt52635f
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety
'C28 H26 Fe N4 O6, 0.5(C10 H8 N2), 2(C H4 O) '
_chemical_formula_sum            'C35 H38 Fe N5 O8'
_chemical_formula_weight         712.550
_chemical_name_common            Fe12b(bipy)
_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_block_code                Fe_L12b_Bipy_pn011_BauerW
_audit_creation_date             17-Jan-11
_audit_creation_method           'form98_non/compatible with shelxl97-2'
_audit_update_record             17-Sep-13
_cell_angle_alpha                102.2687(50)
_cell_angle_beta                 103.4396(41)
_cell_angle_gamma                95.9468(39)
_cell_formula_units_Z            2
_cell_length_a                   11.12280(90)
_cell_length_b                   11.81290(90)
_cell_length_c                   13.31700(90)
_cell_measurement_reflns_used    5288
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.350
_cell_measurement_theta_min      3.134
_cell_volume                     1641.3(2)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics
;
ORTEP (M. N. Burnett, C. K. Johnson, ORTEP-III: Oak Ridge Thermal Ellipsoid
Plot Program for Crystal Structure Illustrations, Oak Ridge National
Laboratory Report ORNL-6895, 1996). Windows version (L. J. Farrugia, Univ.
Glasgow) used --- SCHAKAL (E. Keller, University of  Freiburg (Breisgau),
Germany, 1995).
;
_computing_publication_material
;
PLATON (A. L. Spek, Acta Crystallogr, Sect. A, 1990, 46, C34, 1995 version).
--- T.B.Cohen, Pure Appl. Chem. 1996,68,2339-2359 (atomic masses).
;
_computing_structure_refinement
'SHELXL-97 (G. M. Sheldrick. University of G\"ottingen, 97-2 version)'
_computing_structure_solution
;
A. Altomare, M. C. Burla, M. Camalli, G. L. Cascarano, C. Giacovazzo, A.
Guagliardi, A. G. G. Moliterni, G. Polidori, R. Spagna: SIR97: a new tool for
crystal structure determination and refinement; J. Appl. Crystallogr. 1999,
32, 115-119.
;
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD; rotation images; thick slices'
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      0.0855312
_diffrn_orient_matrix_UB_12      0.0072015
_diffrn_orient_matrix_UB_13      -0.0122332
_diffrn_orient_matrix_UB_21      -0.0321289
_diffrn_orient_matrix_UB_22      0.0305239
_diffrn_orient_matrix_UB_23      -0.0640069
_diffrn_orient_matrix_UB_31      0.0205914
_diffrn_orient_matrix_UB_32      0.0819826
_diffrn_orient_matrix_UB_33      0.0457542
_diffrn_radiation_collimation    0.20
_diffrn_radiation_monochromator  'MONTEL, graded multilayered X-ray optics'
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0718
_diffrn_reflns_av_sigmaI/netI    0.0993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10103
_diffrn_reflns_theta_full        25.19
_diffrn_reflns_theta_max         25.19
_diffrn_reflns_theta_min         3.24
_diffrn_source_current           55.00
_diffrn_source_power             3.025
_diffrn_source_type              'FR 591 generator'
_diffrn_source_voltage           55.00
_exptl_absorpt_coefficient_mu    0.521
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.44184
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             746
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.604
_refine_diff_density_min         -0.734
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     474
_refine_ls_number_reflns         5799
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.1140
_refine_ls_R_factor_gt           0.0699
_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^)+(0.0558P)^2^+4.6270P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1644
_refine_ls_wR_factor_ref         0.1853
_reflns_number_gt                3892
_reflns_number_total             5799
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt52635f.txt
_cod_data_source_block           pn011
_cod_original_cell_volume        1641.283(220)
_cod_database_code               7028867