<i>trans</i>-Diaquabis(hexafluoroacetylacetonato-<i>O</i>,<i>O</i>')manganese(II) Monohydrate
Dickman, M. H.; Acta Crystallographica Section C 53 (1997) 402–404; doi:10.1107/S010827019601459X

data_2006044
_publ_section_title
;<i>trans</i>-Diaquabis(hexafluoroacetylacetonato-<i>O</i>,<i>O</i>')manganese(II)
 Monohydrate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              402
_journal_page_last               404
_journal_paper_doi               10.1107/S010827019601459X
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '[Mn (C5 H1 F6 O2)2 (H2 O1)2], H2 O1'
_chemical_formula_moiety         'C10 H8 F12 Mn O7'
_chemical_formula_sum            'C10 H8 F12 Mn O7'
_chemical_formula_weight         523.10
_chemical_name_systematic
;
trans-bisaquabis(1,1,1,5,5,5-hexafluoroacetylacetonato)manganese(II)
monohydrate
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   7.2380(10)
_cell_length_b                   22.149(3)
_cell_length_c                   11.2440(10)
_cell_measurement_reflns_used    38
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      12.36
_cell_measurement_theta_min      4.93
_cell_volume                     1802.6(4)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1990b)'
_computing_publication_material  SHELXTL-Plus
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990a)'
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device       'Siemens P4/RA'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_av_sigmaI/netI    0.0442
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            2835
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         1.84
_diffrn_standards_decay_%        '7.36% (linear decay correction applied)'
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.884
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.928
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1028
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.492
_refine_diff_density_min         -0.295
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.075
_refine_ls_goodness_of_fit_obs   1.141
_refine_ls_hydrogen_treatment    'H atoms refined isotropically'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         2135
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.119
_refine_ls_restrained_S_obs      1.199
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_obs          0.0455
_refine_ls_shift/esd_max         -0.016
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.0523P)^2^ + 0.8707P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1165
_refine_ls_wR_factor_obs         0.1040
_reflns_number_observed          1558
_reflns_number_total             2135
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            bs1010.cif
_cod_data_source_block           mhd4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_torsion_publ_flag' value 'NO' changed to 'no' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (6 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2006044