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_7028866
_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_compound_source
;
Crystals obtained by slow diffusion setup.
;
_chemical_formula_moiety         'C30 H30 Fe N4 O8, 3(C H4 O)'
_chemical_formula_sum            'C33 H42 Fe N4 O11'
_chemical_formula_weight         726.552
_chemical_name_common            Fe12a(bipy)
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_code                Fe_L12a_Bipy_po001_Bauer
_audit_creation_date             2013-10-24
_audit_creation_method           'form98_oxf/compatible with shelxl97-2'
_audit_update_record             24-Oct-2013
_cell_angle_alpha                90
_cell_angle_beta                 115.206(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.1275(18)
_cell_length_b                   16.408(2)
_cell_length_c                   21.317(3)
_cell_measurement_reflns_used    2812
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.0711
_cell_measurement_theta_min      4.2179
_cell_volume                     3521.5(9)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May  6 2009,17:20:42)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May  6 2009,17:20:42)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May  6 2009,17:20:42)
;
_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(2)
_diffrn_detector_area_resol_mean 15.9809
_diffrn_measured_fraction_theta_full 0.82
_diffrn_measured_fraction_theta_max 0.82
_diffrn_measurement_details
;
  1 omega  -31.00   17.00   1.0000  150.0000
omega____ theta____ kappa____ phi______ frames
    -      -13.9983  -38.0000  -30.0000 48

  2 omega  -53.00   90.00   1.0000  150.0000
omega____ theta____ kappa____ phi______ frames
    -       15.0139    0.0000 -120.0000 143

  3 omega   60.00   95.00   1.0000  150.0000
omega____ theta____ kappa____ phi______ frames
    -       15.0139  179.0000 -120.0000 35

;
_diffrn_measurement_device       'CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Oxford XCalibur'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0544166739
_diffrn_orient_matrix_UB_12      0.0228866088
_diffrn_orient_matrix_UB_13      0.0025111906
_diffrn_orient_matrix_UB_21      0.0266613759
_diffrn_orient_matrix_UB_22      -0.0298992381
_diffrn_orient_matrix_UB_23      -0.0199355246
_diffrn_orient_matrix_UB_31      -0.0209048988
_diffrn_orient_matrix_UB_32      0.0212362265
_diffrn_orient_matrix_UB_33      -0.0308004670
_diffrn_radiation_collimation    '0.5 mm collimator'
_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  0.0487
_diffrn_reflns_av_sigmaI/netI    0.1784
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            12551
_diffrn_reflns_theta_full        26.14
_diffrn_reflns_theta_max         26.14
_diffrn_reflns_theta_min         4.22
_diffrn_source_current           40
_diffrn_source_power             2.00
_diffrn_source_type              'Spellman generator'
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.492
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96455
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May  6 2009,17:20:42)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.3704
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1528
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.423
_refine_diff_density_min         -0.378
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.69
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     454
_refine_ls_number_reflns         5806
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.69
_refine_ls_R_factor_all          0.1101
_refine_ls_R_factor_gt           0.0410
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0084P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0463
_refine_ls_wR_factor_ref         0.0519
_reflns_number_gt                2722
_reflns_number_total             5806
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt52635f.txt
_cod_data_source_block           po001
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7028866