Hydrogen-bonded networks of [Fe(bpp)2](2+) spin crossover complexes and dicarboxylate anions: structural and photomagnetic properties.
Jornet-Mollá, Verónica; Duan, Yan; Giménez-Saiz, Carlos; Waerenborgh, João C; Romero, Francisco M.; Dalton transactions (Cambridge, England : 2003) 45 (2016) 17918–17928; doi:10.1039/c6dt02934e

data_7041015
_publ_section_title
;
 Hydrogen-bonded networks of [Fe(bpp)2](2+) spin crossover complexes and
 dicarboxylate anions: structural and photomagnetic properties.
;
_journal_issue                   44
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17918
_journal_page_last               17928
_journal_paper_doi               10.1039/c6dt02934e
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C22 H18 Fe N10, C8 H4 O4, 2(C H4 O), H2 O'
_chemical_formula_sum            'C32 H32 Fe N10 O7'
_chemical_formula_weight         724.53
_chemical_properties_physical    ', Efflorescent'
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-07-06 deposited with the CCDC.
2016-10-19 downloaded from the CCDC.
;
_cell_angle_alpha                98.352(4)
_cell_angle_beta                 90.601(4)
_cell_angle_gamma                93.125(4)
_cell_formula_units_Z            4
_cell_length_a                   8.0628(4)
_cell_length_b                   16.4572(7)
_cell_length_c                   24.6825(11)
_cell_measurement_reflns_used    3029
_cell_measurement_temperature    128(1)
_cell_measurement_theta_max      27.8450
_cell_measurement_theta_min      2.6430
_cell_volume                     3235.0(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1997)'
_diffrn_ambient_temperature      128(1)
_diffrn_detector_area_resol_mean 16.0267
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.869
_diffrn_measurement_details
;
  1 omega  -47.00   43.00   1.0000   65.0000
omega____ theta____ kappa____ phi______ frames
    -       20.0550  -45.0000  300.0000 90

  2 omega   -4.00   47.00   1.0000   65.0000
omega____ theta____ kappa____ phi______ frames
    -       20.0550  -45.0000  150.0000 51

  3 omega   38.00   92.00   1.0000   65.0000
omega____ theta____ kappa____ phi______ frames
    -       20.0550   77.0000  180.0000 54

  4 omega  -50.00   51.00   1.0000   65.0000
omega____ theta____ kappa____ phi______ frames
    -       20.0550  -77.0000   90.0000 101

  5 omega   -1.00   53.00   1.0000   65.0000
omega____ theta____ kappa____ phi______ frames
    -       20.0550  -77.0000  210.0000 54

  6 omega    6.00   49.00   1.0000   65.0000
omega____ theta____ kappa____ phi______ frames
    -       20.0550  -77.0000  270.0000 43

  7 omega  -41.00    6.00   1.0000   65.0000
omega____ theta____ kappa____ phi______ frames
    -      -21.6956  -77.0000    0.0000 47

  8 omega   10.00   40.00   1.0000   65.0000
omega____ theta____ kappa____ phi______ frames
    -      -21.6956   45.0000  150.0000 30

  9 omega  -26.00   -1.00   1.0000   65.0000
omega____ theta____ kappa____ phi______ frames
    -      -21.6956   45.0000   60.0000 25

;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0034121000
_diffrn_orient_matrix_UB_12      -0.0035597000
_diffrn_orient_matrix_UB_13      0.0282679000
_diffrn_orient_matrix_UB_21      -0.0878676000
_diffrn_orient_matrix_UB_22      0.0004808000
_diffrn_orient_matrix_UB_23      -0.0012134000
_diffrn_orient_matrix_UB_31      -0.0057004000
_diffrn_orient_matrix_UB_32      -0.0434836000
_diffrn_orient_matrix_UB_33      -0.0065849000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0938
_diffrn_reflns_av_sigmaI/netI    0.1885
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            29084
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.67
_diffrn_reflns_theta_min         2.51
_exptl_absorpt_coefficient_mu    0.532
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_correction_T_min  0.934
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1504
_exptl_crystal_preparation       ', Magnetic properties'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Methanol/water'
_exptl_crystal_size_max          0.2004
_exptl_crystal_size_mid          0.0706
_exptl_crystal_size_min          0.0501
_refine_diff_density_max         0.748
_refine_diff_density_min         -0.713
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     953
_refine_ls_number_reflns         14486
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.1801
_refine_ls_R_factor_gt           0.0789
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0258P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1143
_refine_ls_wR_factor_ref         0.1528
_reflns_number_gt                7205
_reflns_number_total             14486
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt02934e2.cif
_cod_data_source_block           2-2MeOH-H2O
_cod_depositor_comments
'Adding full bibliography for 7041014--7041016.cif.'
_cod_original_cell_volume        3235.0(2)
_cod_database_code               7041015