High-temperature phase of <i>trans</i>-tetraaquabis(trifluoroacetato-<i>O</i>)manganese(II)
Olejnik, Zofia; Lis, Tadeusz; Acta Crystallographica Section C 56 (2000) 1310–1311; doi:10.1107/S0108270100011215

data_2011486
_publ_section_title
;
 High-temperature phase of
 <i>trans</i>-tetraaquabis(trifluoroacetato-<i>O</i>)manganese(II)
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1310
_journal_page_last               1311
_journal_paper_doi               10.1107/S0108270100011215
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Mn (C2 F3 O2)2 (H2 O)4]'
_chemical_formula_moiety         'C4 H8 F6 Mn O8'
_chemical_formula_sum            'C4 H8 F6 Mn O8'
_chemical_formula_weight         353.04
_chemical_name_systematic
' trans-tetraaquabis(trifluoroacetato)manganese(II)'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 121.76(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.383(5)
_cell_length_b                   13.038(4)
_cell_length_c                   8.372(3)
_cell_measurement_reflns_used    1518
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      27
_cell_measurement_theta_min      4
_cell_volume                     1242.1(9)
_computing_cell_refinement
'KM4CCD Software (Kuma Diffraction, 1995--1999)'
_computing_data_collection
'KM4CCD Software (Kuma Diffraction, 1995--1999)'
_computing_data_reduction
'KM4CCD Software (Kuma Diffraction, 1995--1999)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      220(2)
_diffrn_measured_fraction_theta_full .469
_diffrn_measured_fraction_theta_max .469
_diffrn_measurement_device_type  'Kuma KM4CCD \k-geometry'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .028
_diffrn_reflns_av_sigmaI/netI    .0206
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3808
_diffrn_reflns_theta_full        27
_diffrn_reflns_theta_max         27
_diffrn_reflns_theta_min         4
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.17
_exptl_absorpt_correction_T_max  .841
_exptl_absorpt_correction_T_min  .840
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details
'International Tables for Crystallography, 1992, Vol. C'
_exptl_crystal_colour            pale-pink
_exptl_crystal_density_diffrn    1.888
_exptl_crystal_density_meas      1.875
_exptl_crystal_density_method    'flotation in dibromoethane/cyclohexane'
_exptl_crystal_description       sphere
_exptl_crystal_F_000             700
_exptl_crystal_size_rad          .1
_refine_diff_density_max         .381
_refine_diff_density_min         -.402
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     117
_refine_ls_number_reflns         1331
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          .050
_refine_ls_R_factor_gt           .042
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0497P)^2^+1.7678P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .109
_reflns_number_gt                1144
_reflns_number_total             1331
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bk1539.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0497P)^2^+1.7678P] where P = (Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0497P)^2^+1.7678P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1242.1(7)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2011486