Efficient synthesis of manganese(ii) carboxylates: from a trinuclear cluster [Mn3(PhCO2)6(THF)4] to a unique [Mn(PhCO2)2]n chiral 3D network.
Kornowicz, Arkadiusz; Komorski, Szymon; Wróbel, Zbigniew; Justyniak, Iwona; Nedelko, Natalia; Slawska-Waniewska, Anna; Balawender, Robert; Lewiński, Janusz; Dalton transactions (Cambridge, England : 2003) 43 (2014) 3048–3051; doi:10.1039/c3dt53211a

data_7029037
_publ_section_title
;
 Efficient synthesis of manganese(ii) carboxylates: from a trinuclear
 cluster [Mn3(PhCO2)6(THF)4] to a unique [Mn(PhCO2)2]n chiral 3D network.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3048
_journal_page_last               3051
_journal_paper_doi               10.1039/c3dt53211a
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C76 H140 Mn6 O28'
_chemical_formula_weight         1831.52
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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           SHELXL-97
_cell_angle_alpha                91.782(6)
_cell_angle_beta                 90.506(6)
_cell_angle_gamma                108.686(4)
_cell_formula_units_Z            2
_cell_length_a                   12.4470(13)
_cell_length_b                   18.7120(16)
_cell_length_c                   21.509(2)
_cell_measurement_reflns_used    9705
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.713
_cell_measurement_theta_min      0.998
_cell_volume                     4742.3(8)
_computing_cell_refinement       'Denzo & Scalepak (Otwinowski, Minor, 1997)'
_computing_data_collection       'Collect (Nonius B.V. 1998)'
_computing_data_reduction        'Denzo & Scalepak (Otwinowski, Minor, 1997)'
_computing_molecular_graphics
;
DIAMOND v2.1 (Brandenburg, 1999)
Ortep-3 for Windows, L.J.Farrugia (1997) J.Appl.Cryst. 30, 565,
ORTEP III (Burnett, Johnson, 1996)
;
_computing_publication_material
;
SHELXL-97 (Sheldrick, 1997),
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.917
_diffrn_measured_fraction_theta_max 0.917
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1011
_diffrn_reflns_av_sigmaI/netI    0.0858
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            12491
_diffrn_reflns_theta_full        23.26
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         1.15
_exptl_absorpt_coefficient_mu    0.843
_exptl_absorpt_correction_T_max  0.831
_exptl_absorpt_correction_T_min  0.758
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Scalepak (Otwinowski, Minor, 1997)'
_exptl_crystal_colour            'claret '
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1940
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.104
_refine_diff_density_min         -1.063
_refine_diff_density_rms         0.231
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1027
_refine_ls_number_reflns         12491
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.155
_refine_ls_R_factor_all          0.2292
_refine_ls_R_factor_gt           0.1761
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1041P)^2^+120.2606P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3905
_refine_ls_wR_factor_ref         0.4142
_reflns_number_gt                8611
_reflns_number_total             12491
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c3dt53211a.txt
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/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 
;
_cod_database_code               7029037