Poly[[hexaacetatodiethanoltrimagnesium(II)] diethanol solvate], a polymeric acetate-bridged magnesium chain structure
Hector, Andrew L.; Mayer, Thomas A.; Acta Crystallographica Section E 58 (2002) m628–m630; doi:10.1107/S1600536802018378

data_2201586
_publ_section_title
;
 Poly[[hexaacetatodiethanoltrimagnesium(II)] diethanol solvate], a
 polymeric acetate-bridged magnesium chain structure
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m628
_journal_page_last               m630
_journal_paper_doi               10.1107/S1600536802018378
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Mg3 (C2 H3 O2)6 (C2 H6 O)2], 2C2 H6 O'
_chemical_formula_moiety         'C16 H30 Mg3 O14, 2C2 H6 O'
_chemical_formula_sum            'C20 H42 Mg3 O8'
_chemical_formula_weight         611.47
_chemical_name_common
;
Magnesium acetate ethanol solvate
;
_chemical_name_systematic
;
Poly[hexakis-acetato bis-ethanol trismagnesium(II)] ethanol solvate
;
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 122.013(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.3931(8)
_cell_length_b                   16.2214(12)
_cell_length_c                   8.3414(6)
_cell_measurement_reflns_used    4981
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      3.2
_cell_volume                     1536.62(19)
_computing_cell_refinement       'DENZO and COLLECT'
_computing_data_collection
;
DENZO (Otwinoski & Minor, 1997) and COLLECT (Hooft, 1998)
;
_computing_data_reduction
;
DENZO, COLLECT and maXus (Mackay et al., 1998)
;
_computing_molecular_graphics
;
CAMERON (Watkin et al., 1993) and ATOMS (Dowty, 1999)
;
_computing_publication_material  'WinGX (Farrugia et al, 1998)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean '9.091 pixels per mm'
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\F and \w scans to fill Ewald sphere'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_av_sigmaI/netI    0.0527
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4981
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         3.20
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.165
_exptl_absorpt_correction_T_max  0.962
_exptl_absorpt_correction_T_min  0.941
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             652
_exptl_crystal_size_max          .2
_exptl_crystal_size_mid          .1
_exptl_crystal_size_min          .1
_refine_diff_density_max         0.531
_refine_diff_density_min         -0.247
_refine_ls_abs_structure_details 'Flack (1983), 799 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.6(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         2628
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_gt           0.0361
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0340P)^2^+1.1389P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0924
_reflns_number_gt                2434
_reflns_number_total             2628
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob6182.cif
_cod_data_source_block           I
_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 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        1536.62(18)
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               2201586
_cod_database_fobs_code          2201586