Electronic vs. structural ordering in a manganese(iii) spin crossover complex.
Fitzpatrick, Anthony J.; Trzop, Eliza; Müller-Bunz, Helge; Dîrtu, Marinela M; Garcia, Yann; Collet, Eric; Morgan, Grace G.; Chemical communications (Cambridge, England) 51 (2015) 17540–17543; doi:10.1039/c5cc05129k

data_7118139
_publ_section_title
;
 Electronic vs. structural ordering in a manganese(iii) spin crossover
 complex.
;
_journal_issue                   99
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              17540
_journal_page_last               17543
_journal_paper_doi               10.1039/c5cc05129k
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety         'C22 H24 Cl4 Mn N4 O2, 2(C F3 N0.5 O2 S)'
_chemical_formula_sum            'C24 H24 Cl4 F6 Mn N5 O6 S2'
_chemical_formula_weight         853.34
_chemical_melting_point          ?
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
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Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
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_audit_update_record
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2015-10-01 deposited with the CCDC.
2015-10-19 downloaded from the CCDC.
;
_cell_angle_alpha                102.260(4)
_cell_angle_beta                 100.491(4)
_cell_angle_gamma                100.192(4)
_cell_formula_units_Z            2
_cell_length_a                   9.9211(4)
_cell_length_b                   11.2426(5)
_cell_length_c                   15.4284(7)
_cell_measurement_reflns_used    8008
_cell_measurement_temperature    210.00(10)
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_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
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_computing_molecular_graphics    'MERCURY 3.6(CCDC, 2015)'
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_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      210.00(10)
_diffrn_detector                 'CCD plate'
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_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, EosS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.1351629000
_diffrn_orient_matrix_UB_12      -0.0393872000
_diffrn_orient_matrix_UB_13      0.0380929000
_diffrn_orient_matrix_UB_21      -0.0847297000
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_diffrn_radiation_wavelength     1.54184
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_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
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_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14420
_diffrn_reflns_point_group_measured_fraction_full 0.998
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_diffrn_source                   'sealed X-ray tube'
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_exptl_absorpt_coefficient_mu    8.360
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
Numerical absorption correction based on gaussian integration over
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Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.759
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'cut plate'
_exptl_crystal_F_000             860
_exptl_crystal_size_max          0.2492
_exptl_crystal_size_mid          0.1683
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0830P)^2^+2.1848P] where P=(Fo^2^+2Fc^2^)/3'
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_reflns_number_gt                5789
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_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 
;
_cod_original_cell_volume        1611.34(12)
_cod_database_code               7118139
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_shelx_res_checksum              13248
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