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_7041016
_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, 5(H2 O)'
_chemical_formula_sum            'C30 H32 Fe N10 O9'
_chemical_formula_weight         732.51
_chemical_name_systematic
;
 ?
;
_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   geom
_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                90.532(4)
_cell_angle_beta                 93.150(4)
_cell_angle_gamma                89.370(4)
_cell_formula_units_Z            2
_cell_length_a                   8.1799(4)
_cell_length_b                   8.0776(4)
_cell_length_c                   25.9260(12)
_cell_measurement_reflns_used    3434
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      21.9420
_cell_measurement_theta_min      3.4470
_cell_volume                     1710.28(14)
_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      120.00(10)
_diffrn_detector_area_resol_mean 16.0267
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.856
_diffrn_measurement_details
;
  1 omega  -95.00  -35.00   0.7500   12.5000
omega____ theta____ kappa____ phi______ frames
    -      -19.4777 -178.0000  -90.0000 80

  2 omega  -96.00  -34.50   0.7500   12.5000
omega____ theta____ kappa____ phi______ frames
    -      -19.4777  178.0000 -120.0000 82

  3 omega  -96.00  -34.50   0.7500   12.5000
omega____ theta____ kappa____ phi______ frames
    -      -19.4777  178.0000 -180.0000 82

  4 omega  -48.00   42.00   0.7500   12.5000
omega____ theta____ kappa____ phi______ frames
    -       20.8840  -57.0000 -180.0000 120

  5 omega  -52.00   65.00   0.7500   12.5000
omega____ theta____ kappa____ phi______ frames
    -       20.8840  -19.0000 -120.0000 156

  6 omega  -95.00  -35.00   0.7500   12.5000
omega____ theta____ kappa____ phi______ frames
    -      -19.4777 -178.0000    0.0000 80

  7 omega  -90.00  -48.75   0.7500   12.5000
omega____ theta____ kappa____ phi______ frames
    -      -19.4777  -77.0000   60.0000 55

  8 omega  -90.00   10.50   0.7500   12.5000
omega____ theta____ kappa____ phi______ frames
    -      -19.4777  -77.0000  -90.0000 134

;
_diffrn_measurement_device_type
'SuperNova, Single source at offset, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0741551000
_diffrn_orient_matrix_UB_12      0.0405351000
_diffrn_orient_matrix_UB_13      -0.0082008000
_diffrn_orient_matrix_UB_21      -0.0238323000
_diffrn_orient_matrix_UB_22      -0.0709687000
_diffrn_orient_matrix_UB_23      -0.0147525000
_diffrn_orient_matrix_UB_31      -0.0384142000
_diffrn_orient_matrix_UB_32      -0.0321353000
_diffrn_orient_matrix_UB_33      0.0215852000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0866
_diffrn_reflns_av_sigmaI/netI    0.1489
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            22391
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.01
_diffrn_reflns_theta_min         3.34
_exptl_absorpt_coefficient_mu    0.508
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.951
_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    1.422
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             760
_exptl_crystal_preparation       ', Magnetic properties'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Methanol/water'
_exptl_crystal_size_max          0.1197
_exptl_crystal_size_mid          0.0807
_exptl_crystal_size_min          0.0256
_refine_diff_density_max         2.084
_refine_diff_density_min         -0.721
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     533
_refine_ls_number_reflns         8562
_refine_ls_number_restraints     161
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.1966
_refine_ls_R_factor_gt           0.1275
_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^)+(0.1281P)^2^+12.1176P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3066
_refine_ls_wR_factor_ref         0.3580
_reflns_number_gt                4987
_reflns_number_total             8562
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt02934e2.cif
_cod_data_source_block           2-5H2O
_cod_depositor_comments
'Adding full bibliography for 7041014--7041016.cif.'
_cod_database_code               7041016