Hydrogen-bonded assemblies of iron(II) spin crossover complexes.
Jornet-Mollá, Verónica; Rodríguez-Tarrazó, Marina I; Dolz-Lozano, Miquel J; Giménez-Saiz, Carlos; Romero, Francisco M.; Dalton transactions (Cambridge, England : 2003) 53 (2024) 7848–7856; doi:10.1039/d4dt00579a

data_7715706
_publ_section_title
;
 Hydrogen-bonded assemblies of iron(II) spin crossover complexes.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7848
_journal_page_last               7856
_journal_paper_doi               10.1039/d4dt00579a
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C22 H18 Fe N10 2+, C9 H4 O6 1-, 5(H2 O)'
_chemical_formula_sum            'C31 H32 Fe N10 O11'
_chemical_formula_weight         776.51
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-02-27 deposited with the CCDC.	2024-04-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.059(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.1212(2)
_cell_length_b                   31.2063(8)
_cell_length_c                   13.5547(4)
_cell_measurement_reflns_used    4493
_cell_measurement_temperature    120.00(14)
_cell_measurement_theta_max      21.1290
_cell_measurement_theta_min      2.4660
_cell_volume                     3416.01(16)
_computing_cell_refinement
;
'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SIR2014 (Burla et al., 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(14)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0267
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measurement_details
;
  1 omega  -88.00  -11.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -      -20.9575  141.0000   16.0000 77

  2 omega  -81.00   -5.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -      -20.9575  129.0000 -155.0000 76

  3 omega    5.00   82.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -       21.8950 -129.0000  130.0000 77

  4 omega   11.00   89.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -       21.8950 -141.0000  -41.0000 78

  5 omega  -48.00   52.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -      -20.9575   38.0000  -90.0000 100

  6 omega  -99.00  -35.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -      -20.9575 -178.0000   90.0000 64

  7 omega  -90.00    1.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -      -20.9575  -57.0000  -90.0000 91

  8 omega  -99.00  -35.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -      -20.9575 -178.0000 -120.0000 64

  9 omega    0.00   91.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -       21.8950   57.0000  150.0000 91

 10 omega  -28.00   96.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -       21.8950   19.0000   90.0000 124

 11 omega  -48.00    3.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -      -20.9575   38.0000   60.0000 51

 12 omega  -10.00   93.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -       21.8950   77.0000   30.0000 103

 13 omega   35.00  100.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -       21.8950  178.0000 -150.0000 65

 14 omega    0.00   91.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -       21.8950   57.0000 -120.0000 91

;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
;
'SuperNova, Single source at offset, Sapphire3'
;
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0116577000
_diffrn_orient_matrix_UB_12      0.0221660000
_diffrn_orient_matrix_UB_13      0.0100840000
_diffrn_orient_matrix_UB_21      0.0648218000
_diffrn_orient_matrix_UB_22      -0.0049391000
_diffrn_orient_matrix_UB_23      0.0375093000
_diffrn_orient_matrix_UB_31      0.0580821000
_diffrn_orient_matrix_UB_32      0.0010711000
_diffrn_orient_matrix_UB_33      -0.0354979000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2391
_diffrn_reflns_av_unetI/netI     0.2012
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.936
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            82571
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.936
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.919
_diffrn_reflns_theta_min         1.997
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.518
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75492
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_description       plate
_exptl_crystal_F_000             1608
_exptl_crystal_size_max          0.1961
_exptl_crystal_size_mid          0.0924
_exptl_crystal_size_min          0.0090
_refine_diff_density_max         0.599
_refine_diff_density_min         -0.667
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     528
_refine_ls_number_reflns         9255
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.1994
_refine_ls_R_factor_gt           0.0750
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0747P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1474
_refine_ls_wR_factor_ref         0.2055
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4236
_reflns_number_total             9255
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt00579a2.cif
_cod_data_source_block           MRT5cgs9_corr_2
_cod_depositor_comments
'Adding full bibliography for 7715705--7715707.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7715706
_shelx_res_checksum              88422