[(Mg~0.5~,Mn~0.5~)~4~{μ~3~,η^2^-OCH~2~CH(CH~2~)~3~O}~4~(EtOH)~4~Cl~4~].0.5EtOH
Jerzykiewicz, Lucjan B.; Utko, Józef; Sobota, Piotr; Acta Crystallographica Section C 53 (1997) 1393–1396; doi:10.1107/S0108270197007920

data_2006590
_publ_section_title
'[(Mg~0.5~,Mn~0.5~)~4~{\m~3~,\h^2^-OCH~2~CH(CH~2~)~3~O}~4~(EtOH)~4~Cl~4~].0.5EtOH'
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1393
_journal_page_last               1396
_journal_paper_doi               10.1107/S0108270197007920
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac
'[(Mg2,Mn2) Cl4 (C2 H6 O)4 (C5 H9 O2)4] , 0.5C2 H6 O'
_chemical_formula_sum            'C29 H63 Cl4 Mg2 Mn2 O12.5'
_chemical_formula_weight         1823.18
_chemical_name_systematic
;
[tetrakis(\m~3~tetrahydrofurfuroxo-O,O')-tetra(ethanol)-tetrachloro-
tetra(magnesium(II),manganese(II))] ethanol solvent
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                87.02(3)
_cell_angle_beta                 78.00(3)
_cell_angle_gamma                60.87(3)
_cell_formula_units_Z            2
_cell_length_a                   12.079(3)
_cell_length_b                   12.150(3)
_cell_length_c                   17.641(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    300.0(10)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      9
_cell_volume                     2208.4(12)
_computing_cell_refinement       'KM4 Software'
_computing_data_collection       'KM4 Software (Kuma Diffraction, 1996)'
_computing_data_reduction        'KM4 Software'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1994)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      300.0(10)
_diffrn_measurement_device       'Kuma KM4 automatic diffractometer'
_diffrn_measurement_method       'profile data from \w/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0673
_diffrn_reflns_av_sigmaI/netI    0.0503
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12510
_diffrn_reflns_theta_max         26
_diffrn_reflns_theta_min         2
_diffrn_standards_decay_%        5
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.893
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_density_meas      1.376
_exptl_crystal_density_method    'flotation in toluene/1,2-dibromomethane'
_exptl_crystal_description       Block
_exptl_crystal_F_000             957
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.40
_refine_diff_density_min         -0.46
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.072
_refine_ls_matrix_type           full
_refine_ls_number_parameters     476
_refine_ls_number_reflns         6797
_refine_ls_number_restraints     6
_refine_ls_restrained_S_obs      1.072
_refine_ls_R_factor_all          0.057
_refine_ls_R_factor_obs          .0442
_refine_ls_shift/esd_max         -0.13
_refine_ls_shift/esd_mean        0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0540P)^2^+1.6258P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.120
_refine_ls_wR_factor_obs         .1112
_reflns_number_observed          5692
_reflns_number_total             6799
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            jz1203.cif
_cod_data_source_block           JERZYK
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value ' Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value ' Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

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

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0540P)^2^+1.6258P] 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^)+(0.0540P)^2^+1.6258P] 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        2208.4(7)
_cod_original_sg_symbol_H-M      ' P-1'
_cod_original_formula_sum        'C29 H63 Cl4 O12.5 Mg2 Mn2'
_cod_database_code               2006590