Ferro- to Antiferromagnetic Crossover Angle in Diphenoxido- and Carboxylato-Bridged Trinuclear Ni(II)2-Mn(II) Complexes: Experimental Observations and Theoretical Rationalization.
Seth, Piya; Figuerola, Albert; Jover, Jesús; Ruiz, Eliseo; Ghosh, Ashutosh; Inorganic chemistry 53 (2014) 9296–9305; doi:10.1021/ic501425x

data_4340696
_publ_section_title
;
 Ferro- to Antiferromagnetic Crossover Angle in Diphenoxido- and
 Carboxylato-Bridged Trinuclear Ni(II)2-Mn(II) Complexes: Experimental
 Observations and Theoretical Rationalization.
;
_journal_issue                   17
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9296
_journal_page_last               9305
_journal_paper_doi               10.1021/ic501425x
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C56 H61 Mn N4 Ni2 O12'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 92.259(4)
_cell_angle_gamma                104.275(3)
_cell_formula_units_Z            2
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_cell_length_b                   14.1770(12)
_cell_length_c                   18.5894(16)
_cell_measurement_temperature    293(2)
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_computing_cell_refinement       'Bruker SMART'
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_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep-3 for windows (Farrugia, 1997)'
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_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_k_min       -18
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_diffrn_reflns_limit_l_min       -24
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_diffrn_reflns_theta_max         28.38
_diffrn_reflns_theta_min         1.10
_exptl_absorpt_coefficient_mu    0.962
_exptl_absorpt_correction_T_max  0.9307
_exptl_absorpt_correction_T_min  0.9049
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_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0743P)^2^+1.1002P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1240
_refine_ls_wR_factor_ref         0.1341
_reflns_number_gt                10683
_reflns_number_total             13444
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic501425x_si_001.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Empirical'
changed to 'empirical' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4340696--4340698.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4340696