A high-pressure crystallographic and magnetic study of Na5[Mn(l-tart)2]·12H2O (l-tart = l-tartrate).
Craig, Gavin A.; Woodall, Christopher H.; McKellar, Scott C.; Probert, Michael R.; Kamenev, Konstantin V.; Moggach, Stephen A.; Brechin, Euan K.; Parsons, Simon; Murrie, Mark; Dalton transactions (Cambridge, England : 2003) 44 (2015) 18324–18328; doi:10.1039/c5dt03320a

data_7036733
_publ_section_title
;
 A high-pressure crystallographic and magnetic study of
 Na5[Mn(l-tart)2]&#x00B7;12H2O (l-tart = l-tartrate).
;
_journal_issue                   42
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              18324
_journal_page_last               18328
_journal_paper_doi               10.1039/c5dt03320a
_journal_volume                  44
_journal_year                    2015
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C8 H24 Mn Na5 O22, 2(H2 O)'
_chemical_formula_sum            'C8 H28 Mn Na5 O24'
_chemical_formula_weight         678.17
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_update_record
;
2015-08-18 deposited with the CCDC.
2015-09-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.862(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   19.6368(15)
_cell_length_b                   6.512(2)
_cell_length_c                   9.5039(7)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    293
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     1111.4(4)
_computing_cell_refinement       'Bruker Apex2'
_computing_data_collection       'Rigaku CrystalClear'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_pressure         3050
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.515
_diffrn_measured_fraction_theta_max 0.499
_diffrn_measurement_device       Serial
_diffrn_measurement_device_type
'Rigaku CCD detector and Huber four-circle kappa goniometer'
_diffrn_measurement_method       Omega
_diffrn_radiation_monochromator  Silicon
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.48590
_diffrn_reflns_av_R_equivalents  0.038
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       3
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3036
_diffrn_reflns_theta_full        11.705
_diffrn_reflns_theta_max         15.607
_diffrn_reflns_theta_min         1.602
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.808
_exptl_absorpt_correction_T_max  0.7442
_exptl_absorpt_correction_T_min  0.5536
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    2.026
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.45
_refine_diff_density_min         -0.41
_refine_ls_abs_structure_details 'Flack (1983), 262 Friedel-pairs'
_refine_ls_abs_structure_Flack   -0.07(8)
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9978
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         693
_refine_ls_number_restraints     136
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0341
_refine_ls_shift/su_max          0.0002137
_refine_ls_shift/su_mean         0.0000304
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= 
 SQRT(W) = 1/(Data with the key SIGMA(/FO/) in list 6) 
;
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0604
_refine_ls_wR_factor_gt          0.0597
_refine_ls_wR_factor_ref         0.0604
_reflns_limit_h_max              19
_reflns_limit_h_min              -21
_reflns_limit_k_max              3
_reflns_limit_k_min              -3
_reflns_limit_l_max              10
_reflns_limit_l_min              0
_reflns_number_gt                645
_reflns_number_total             701
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.0410
_oxford_refine_ls_scale          0.2408(3)
_oxford_reflns_number_all        693
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_cod_data_source_file            c5dt03320a2.cif
_cod_data_source_block           10
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Other' changed to 'other'
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 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7036724--7036734.cif.
;
_cod_original_cell_volume        1111.5(4)
_cod_original_sg_symbol_H-M      'C 1 2 1 '
_cod_original_formula_sum        'C8 H28 Mn1 Na5 O24'
_cod_database_code               7036733