Structure of manganese diacetate tetrahydrate and low-temperature methyl-group dynamics
Nicolaï, Béatrice; Kearley, Gordon J.; Cousson, Alain; Paulus, Werner; Fillaux, François; Gentner, Fabien; Schröder, Ludger; Watkin, David; Acta Crystallographica Section B 57 (2001) 36–44; doi:10.1107/S0108768100014695

data_2103558
_publ_section_title
;
 Structure of manganese diacetate tetrahydrate and low-temperature
 methyl-group dynamics
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              36
_journal_page_last               44
_journal_paper_doi               10.1107/S0108768100014695
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         ' Mn, 2(C2 H3 O2), 4(D2 O)'
_chemical_formula_sum            'C4 H6 D8 Mn O8'
_chemical_formula_weight         252.9
_chemical_name_common            Mnac
_chemical_name_systematic
;
manganese acetate tetrahydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 118.8(2)
_cell_angle_gamma                90
_cell_formula_units_Z            6
_cell_length_a                   10.88(3)
_cell_length_b                   17.39(3)
_cell_length_c                   9.04(2)
_cell_measurement_reflns_used    14
_cell_measurement_temperature    14
_cell_measurement_theta_max      42.5
_cell_measurement_theta_min      15.7
_cell_volume                     1499(7)
_computing_cell_refinement
;
DIF4 modified version of STOE 4 circle
 diffractometer control program (1996)
;
_computing_data_collection       'CAD-4 software (Enraf-Nonius, 1989)'
_computing_data_reduction
;
PRON modified version of REDU4 (STOE) 1996
diffractometer control program (1996)
;
_computing_molecular_graphics    'CAMERON (Pearce et al., 1996)'
_computing_publication_material  'CRYSTALS (Watkin et al., 1996)'
_computing_structure_refinement
'CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996)'
_diffrn_measurement_device
'       Orph\'ee reactor (Saclay, France) : 5C2 four-circle'
_diffrn_measurement_method       ' \w scans'
_diffrn_radiation_monochromator  Cu_(220)
_diffrn_radiation_probe          neutron
_diffrn_radiation_source         Orph\'ee_reactor_Saclay_France
_diffrn_radiation_type           Neutron
_diffrn_radiation_wavelength     .83080
_diffrn_reflns_av_R_equivalents  .05
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7656
_diffrn_reflns_theta_max         40
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        .00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  450
_diffrn_standards_number         2
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.58
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             489.70
_exptl_crystal_size_max          3.00
_exptl_crystal_size_mid          3.00
_exptl_crystal_size_min          3.00
_refine_diff_density_max         1.37
_refine_diff_density_min         -2.21
_refine_ls_extinction_coef       5.1(4)
_refine_ls_extinction_method
'Larson 1970 Crystallographic Computing eq 22'
_refine_ls_goodness_of_fit_obs   1.0678
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         4686
_refine_ls_R_factor_obs          .0407
_refine_ls_shift/su_max          .004947
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Chebychev polynomial with   4 parameters (Carruthers & Watkin, 1979)
 1.23 -1.20 0.899 -0.290
;
_refine_ls_wR_factor_obs         .0383
_reflns_number_observed          4686
_reflns_number_total             6227
_reflns_observed_criterion       >3.00\s(I)
_cod_data_source_file            lc0023.cif
_cod_data_source_block           14K
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1498.8
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C4 H6 D8 Mn O8 '
_cod_database_code               2103558