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_7036725
_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                 113.069(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   20.1241(14)
_cell_length_b                   6.800(2)
_cell_length_c                   9.5772(7)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    293
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     1205.8(4)
_computing_cell_refinement       'Bruker Apex2'
_computing_data_collection       'Rigaku CrystalClear'
_computing_data_reduction        'USER DEFINED DATA REDUCTION'
_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    'USER DEFINED STRUCTURE SOLUTION'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.499
_diffrn_measured_fraction_theta_max 0.481
_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  0.051
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       3
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4356
_diffrn_reflns_theta_full        12.836
_diffrn_reflns_theta_max         17.115
_diffrn_reflns_theta_min         1.492
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.745
_exptl_absorpt_correction_T_max  0.7442
_exptl_absorpt_correction_T_min  0.4719
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.868
_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         0.58
_refine_diff_density_min         -0.63
_refine_ls_abs_structure_details 'Flack (1983), 431 Friedel-pairs'
_refine_ls_abs_structure_Flack   0.06(10)
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0190
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         1115
_refine_ls_number_restraints     136
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0434
_refine_ls_shift/su_max          0.0005314
_refine_ls_shift/su_mean         0.0000525
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] 
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ 
 A~i~ are: 
 6.31 7.78 2.33 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1035
_refine_ls_wR_factor_gt          0.0926
_refine_ls_wR_factor_ref         0.1035
_reflns_limit_h_max              23
_reflns_limit_h_min              -25
_reflns_limit_k_max              3
_reflns_limit_k_min              -3
_reflns_limit_l_max              12
_reflns_limit_l_min              0
_reflns_number_gt                1015
_reflns_number_total             1130
_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   0.0495
_oxford_refine_ls_scale          0.2776(5)
_oxford_reflns_number_all        1115
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_cod_data_source_file            c5dt03320a2.cif
_cod_data_source_block           2
_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_sg_symbol_H-M      'C 1 2 1 '
_cod_original_formula_sum        'C8 H28 Mn1 Na5 O24'
_cod_database_code               7036725