<i>cis</i>-Dichloridobis[2-(hydroxymethyl)tetrahydrofuran-κ^2^<i>O</i>,<i>O</i>']manganese(II)
Jerzykiewcz, Lucjan B.; Utko, Józef; Sobota, Piotr; Acta Crystallographica Section E 64 (2008) m657–m658; doi:10.1107/S1600536808009549

data_2218178
_publ_section_title
<i>cis</i>-Dichloridobis[2-(hydroxymethyl)tetrahydrofuran-\k^2^<i>O</i>,<i>O</i>']manganese(II)
_journal_coeditor_code           KP2165
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m657
_journal_page_last               m658
_journal_paper_doi               10.1107/S1600536808009549
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Mn Cl2 (C5 H10 O2)2]'
_chemical_formula_moiety         'C10 H20 Cl2 Mn O4'
_chemical_formula_sum            'C10 H20 Cl2 Mn O4'
_chemical_formula_weight         330.10
_chemical_name_systematic
;
<i>cis</i>-Dichloridobis[2-(hydroxymethyl)tetrahydrofuran-
\k^2^<i>O</i>,<i>O'</i>]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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.24(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.463(3)
_cell_length_b                   6.171(2)
_cell_length_c                   13.159(3)
_cell_measurement_reflns_used    4812
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29
_cell_measurement_theta_min      3
_cell_volume                     1395.5(6)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction, 2006)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2006)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction, 2006)
;
_computing_molecular_graphics    'DIAMOND (Brandenburg,  2007)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008),
PLATON (Spek, 2003),
enCIFer (Allen <i>et al.</i>, 2004) and
publCIF (Westrip,  2008)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Kuma KM-4 CCD \k-axis'
_diffrn_measurement_method       \w
_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  0.0343
_diffrn_reflns_av_sigmaI/netI    0.0217
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7753
_diffrn_reflns_theta_full        28.50
_diffrn_reflns_theta_max         28.50
_diffrn_reflns_theta_min         3.59
_exptl_absorpt_coefficient_mu    1.328
_exptl_absorpt_correction_T_max  0.818
_exptl_absorpt_correction_T_min  0.721
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(CrysAlis CCD; Oxford Diffraction, 2006)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             684
_exptl_crystal_size_max          0.326
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.182
_refine_diff_density_max         0.358
_refine_diff_density_min         -0.319
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         1757
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          0.0275
_refine_ls_R_factor_gt           0.0248
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0255P)^2^+0.9537P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0563
_refine_ls_wR_factor_ref         0.0572
_reflns_number_gt                1667
_reflns_number_total             1757
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            kp2165.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 'Monoclinic' changed to 'monoclinic'
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 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2218178
_cod_database_fobs_code          2218178