The effect of the orientation of the Jahn-Teller distortion on the magnetic interactions of trinuclear mixed-valence Mn(ii)/Mn(iii) complexes.
Bikas, Rahman; Shahmoradi, Elaheh; Reinoso, Santiago; Emami, Marzieh; Lezama, Luis; Sanchiz, Joaquín; Noshiranzadeh, Nader; Dalton transactions (Cambridge, England : 2003) 48 (2019) 13799–13812; doi:10.1039/c9dt01652j

data_7700945
_publ_section_title
;
 The effect of the orientation of the Jahn-Teller distortion on the
 magnetic interactions of trinuclear mixed-valence Mn(ii)/Mn(iii)
 complexes.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13799
_journal_page_last               13812
_journal_paper_doi               10.1039/c9dt01652j
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C44 H54 Mn3 N12 O10, C H4 O'
_chemical_formula_sum            'C45 H58 Mn3 N12 O11'
_chemical_formula_weight         1107.85
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
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_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2019-04-05 deposited with the CCDC.    2019-08-27 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 93.0647(18)
_cell_angle_gamma                90.00
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_cell_measurement_reflns_used    13380
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.8100
_cell_measurement_theta_min      3.0400
_cell_volume                     4928.18(19)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material
'WinGX publication routines (Farrugia, 1999) and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'OLEX2 (Dolomanov, 2009)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.2439
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'micro-focus sealed X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_av_sigmaI/netI    0.0356
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            38440
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2300
_exptl_crystal_size_max          0.515
_exptl_crystal_size_mid          0.213
_exptl_crystal_size_min          0.113
_refine_diff_density_max         0.326
_refine_diff_density_min         -0.342
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         8915
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0430
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0310P)^2^+4.2997P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0933
_refine_ls_wR_factor_ref         0.0996
_reflns_number_gt                7321
_reflns_number_total             8915
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9dt01652j2.cif
_cod_data_source_block           a20160412esh141_ta
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7700943--7700945.cif.
;
_cod_original_cell_volume        4928.19(18)
_cod_database_code               7700945
_diffrn_radiation_source_type    'SuperNova (Mo) X-ray Source'