Diaqua(cyclohexane-1,1-diacetato-κ^2^<i>O,O</i>')(phenanthroline-κ^2^<i>N,N</i>')manganese(II) trihydrate
Liang Shen; Li-Cheng Yan; Zhi-Min Jin; Yi-Jian Zhang; Acta Crystallographica Section E 61 (2005) m1419–m1421; doi:10.1107/S1600536805019665

data_2206154
_publ_section_title
;Diaqua(cyclohexane-1,1-diacetato-\k^2^<i>O,O</i>')(phenanthroline-\k^2^<i>N,N</i>')manganese(II)
 trihydrate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1419
_journal_page_last               m1421
_journal_paper_doi               10.1107/S1600536805019665
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Mn (C12 H8 N2) (C10 H14 O4) (H2 O)2], 3H2 O'
_chemical_formula_moiety         'C22 H26 Mn N2 O6, 3H2 O'
_chemical_formula_sum            'C22 H32 Mn N2 O9'
_chemical_formula_weight         523.44
_chemical_name_systematic
;
Diaqua(cyclohexane-1,1-diacetato-\k^2^O,O')(phenanthroline-
\k^2^N,N')manganese(II) trihydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 101.2750(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.8763(3)
_cell_length_b                   25.0242(7)
_cell_length_c                   12.7232(3)
_cell_measurement_reflns_used    14069
_cell_measurement_temperature    297.0(10)
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      2.3
_cell_volume                     2459.32(13)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO  (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  CrystalStructure
_computing_structure_refinement  'CRYSTALS (Betteridge <i>et al.</i>, 2003)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9996
_diffrn_measured_fraction_theta_max 0.9988
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.045
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            23941
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         27.45
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.589
_exptl_absorpt_correction_T_max  0.905
_exptl_absorpt_correction_T_min  0.801
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1100.00
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.45
_refine_diff_density_min         -0.42
_refine_ls_extinction_coef       11.4(7)
_refine_ls_extinction_method     'Larson (1970)'
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     308
_refine_ls_number_reflns         5611
_refine_ls_R_factor_gt           0.0350
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[0.0003Fo^2^ + \s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0750
_reflns_number_gt                3284
_reflns_number_total             5611
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            ci6595.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_cell_volume        2459.30(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2206154
_cod_database_fobs_code          2206154