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_7044939
_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         'C46 H30 Fe N6, 2(C24 H20 B)'
_chemical_formula_sum            'C94 H70 B2 Fe N6'
_chemical_formula_weight         1361.03
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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
_cell_angle_beta                 103.049(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_b                   14.2939(4)
_cell_length_c                   24.6015(7)
_cell_measurement_reflns_used    9470
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_cell_measurement_theta_max      25.6500
_cell_measurement_theta_min      3.3220
_cell_volume                     7057.3(4)
_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
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_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
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_diffrn_ambient_temperature      270
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0378
_diffrn_reflns_av_unetI/netI     0.0493
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_diffrn_reflns_limit_k_min       -16
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_diffrn_reflns_limit_l_min       -29
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_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.927
_exptl_absorpt_coefficient_mu    0.269
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_exptl_absorpt_correction_T_min  0.74619
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 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    1.281
_exptl_crystal_description       block
_exptl_crystal_F_000             2848
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_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.719
_refine_diff_density_min         -0.619
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
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_refine_ls_number_parameters     910
_refine_ls_number_reflns         12286
_refine_ls_number_restraints     1011
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0895
_refine_ls_R_factor_gt           0.0595
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0822P)^2^+1.8519P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1542
_refine_ls_wR_factor_ref         0.1729
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8780
_reflns_number_total             12286
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt02320k2.cif
_cod_data_source_block           shelx_CCDC3
_cod_depositor_comments
'Adding full bibliography for 7044936--7044939.cif.'
_cod_database_code               7044939
_shelxl_version_number           2013-4
_shelx_res_checksum              69186