Water is a key factor to alter the structure and electrochemical properties of carboxylate-bridged dimanganese(ii) complexes.
Sivanesan, Dharmalingam; Kannan, Sethuraman; Thangadurai, Thangaian Daniel; Jung, Kwang-Deog; Yoon, Sungho; Dalton transactions (Cambridge, England : 2003) 43 (2014) 11465–11469; doi:10.1039/c4dt00520a

data_7031074
_publ_section_title
;
 Water is a key factor to alter the structure and electrochemical
 properties of carboxylate-bridged dimanganese(ii) complexes.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11465
_journal_page_last               11469
_journal_paper_doi               10.1039/c4dt00520a
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C86 H68 Cl4 F8 Mn2 O12'
_chemical_formula_weight         1697.08
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.29(3)
_cell_angle_beta                 114.67(3)
_cell_angle_gamma                111.21(3)
_cell_formula_units_Z            1
_cell_length_a                   12.331(3)
_cell_length_b                   14.072(3)
_cell_length_c                   14.127(3)
_cell_measurement_reflns_used    4104
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.38
_cell_measurement_theta_min      2.71
_cell_volume                     1961.8(13)
_computing_cell_refinement       '<i>SAINT</i>  (Bruker, 2000)'
_computing_data_collection       '<i>SMART</i>  (Bruker, 2000)'
_computing_data_reduction        '<i>SAINT</i>  (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXL-97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS-97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 'ACTA 50'
_diffrn_measured_fraction_theta_max 0.896
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_sigmaI/netI    0.0721
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            12360
_diffrn_reflns_theta_full        'ACTA 50'
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    0.540
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             870
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.824
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_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     549
_refine_ls_number_reflns         8706
_refine_ls_number_restraints     578
_refine_ls_restrained_S_all      0.921
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0465
_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^)+(0.0570P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1105
_refine_ls_wR_factor_ref         0.1158
_reflns_number_gt                5969
_reflns_number_total             8706
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c4dt00520a2.cif
_cod_data_source_block           cho136p-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/RSC/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 7031073--7031075.cif.
;
_cod_original_cell_volume        1961.8(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7031074