Slow spin crossover in bis-meridional Fe<sup>2+</sup> complexes through spin-state auto-adaptive N6/N8 coordination.
Petzold, Holm; Hörner, Gerald; Schnaubelt, Linda; Rüffer, Tobias; Dalton transactions (Cambridge, England : 2003) 47 (2018) 17257–17265; doi:10.1039/c8dt03652g

data_7048276
_publ_section_title
;
 Slow spin crossover in bis-meridional Fe<sup>2+</sup> complexes through
 spin-state auto-adaptive N6/N8 coordination.
;
_journal_issue                   48
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17257
_journal_page_last               17265
_journal_paper_doi               10.1039/c8dt03652g
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C36 H26 Fe N10, 2(Cl O4), C3 H6 O'
_chemical_formula_sum            'C39 H32 Cl2 Fe N10 O9'
_chemical_formula_weight         911.49
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yac'
_space_group_name_H-M_alt        'P 1 n 1'
_symmetry_space_group_name_Hall  'P -2yac'
_symmetry_space_group_name_H-M   'P 1 n 1'
_atom_sites_solution_hydrogens   geom
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2018-08-07 deposited with the CCDC.
2018-11-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.118(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_measurement_reflns_used    6518
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_cell_volume                     3888.5(6)
_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
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_diffrn_ambient_temperature      110
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_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'oxford gemini s'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0235
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_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
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_diffrn_reflns_limit_k_min       -27
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_diffrn_reflns_number            16355
_diffrn_reflns_point_group_measured_fraction_full 0.950
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         3.053
_exptl_absorpt_coefficient_mu    0.597
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89087
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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.
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_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_description       block
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.144
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.070
_refine_ls_abs_structure_details
;
 Flack x determined using 3512 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.015(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1100
_refine_ls_number_reflns         10492
_refine_ls_number_restraints     1064
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0505
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0657P)^2^+5.3125P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1235
_refine_ls_wR_factor_ref         0.1265
_reflns_Friedel_coverage         0.901
_reflns_Friedel_fraction_full    0.902
_reflns_Friedel_fraction_max     0.902
_reflns_number_gt                9877
_reflns_number_total             10492
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt03652g2.cif
_cod_data_source_block           shelx_CCDC2
_cod_depositor_comments
'Adding full bibliography for 7048274--7048276.cif.'
_cod_database_code               7048276
_shelxl_version_number           2013-4
_shelx_res_checksum              18818