Bis-meridional Fe<sup>2+</sup> spincrossover complexes of phenyl and pyridyl substituted 2-(pyridin-2-yl)-1,10-phenanthrolines.
Petzold, Holm; Djomgoue, Paul; Hörner, Gerald; Lochenie, Charles; Weber, Birgit; Rüffer, Tobias; Dalton transactions (Cambridge, England : 2003) 47 (2018) 491–506; doi:10.1039/c7dt02320k

data_7044938
_publ_section_title
;
 Bis-meridional Fe<sup>2+</sup> spincrossover complexes of phenyl and
 pyridyl substituted 2-(pyridin-2-yl)-1,10-phenanthrolines.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              491
_journal_page_last               506
_journal_paper_doi               10.1039/c7dt02320k
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C44 H28 Fe N8, 2(Cl O4), C2 H3 N'
_chemical_formula_sum            'C46 H31 Cl2 Fe N9 O8'
_chemical_formula_weight         964.55
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
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2017-05-12 deposited with the CCDC.
2017-12-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_cell_length_c                   17.4177(6)
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
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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)
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_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
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_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'oxford gemini s'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_av_R_equivalents  0.0576
_diffrn_reflns_av_unetI/netI     0.0530
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_diffrn_reflns_limit_k_min       -10
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_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        66.000
_diffrn_reflns_theta_max         65.968
_diffrn_reflns_theta_min         4.392
_exptl_absorpt_coefficient_mu    4.914
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.27384
_exptl_absorpt_correction_type   multi-scan
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
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Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
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_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_description       plate
_exptl_crystal_F_000             1976
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.580
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_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         3438
_refine_ls_number_restraints     88
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.1112
_refine_ls_R_factor_gt           0.0765
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0973P)^2^+12.4648P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1859
_refine_ls_wR_factor_ref         0.2075
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2516
_reflns_number_total             3438
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt02320k2.cif
_cod_data_source_block           shelx_CCDC2
_cod_depositor_comments
'Adding full bibliography for 7044936--7044939.cif.'
_cod_database_code               7044938
_shelxl_version_number           2013-4
_shelx_res_checksum              39494