Aqua(<i>N,N</i>'-disalicylideneethylenediamino-<i>N,N</i>'<i>,O,O</i>')(4,5-imidazoledicarboxylato-<i>O</i>)manganese(III) monohydrate
Huang, Deguang; Zhang, Xiaofeng; Zhu, Hongping; Chen, Changneng; Liu, Qiutian; Acta Crystallographica Section E 57 (2001) m441–m443; doi:10.1107/S1600536801014817

data_2200654
_publ_section_title
;Aqua(<i>N,N</i>'-disalicylideneethylenediamino-<i>N,N</i>'<i>,O,O</i>')(4,5-imidazoledicarboxylato-<i>O</i>)manganese(III)
 monohydrate
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m441
_journal_page_last               m443
_journal_paper_doi               10.1107/S1600536801014817
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac
'[Mn (C5 H3 N2 O4) (C16 H14 N2 O2) (H2 O)], H2 O'
_chemical_formula_moiety         'C21 H21 Mn N4 O8'
_chemical_formula_sum            'C21 H21 Mn N4 O8'
_chemical_formula_weight         512.36
_chemical_name_systematic
;
Aqua(N,N'-disalicylideneethylenediamino-N,N'O,O')(4,5-imidazoledicarboxylato-
O)manganese(III) monohydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 101.4220(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.009
_cell_length_b                   19.8634(4)
_cell_length_c                   16.2811(3)
_cell_measurement_reflns_used    4856
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      1.64
_cell_volume                     2221.81(6)
_computing_cell_refinement       'SMART and SAINT (Siemens, 1994)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SHELXTL XPREP (Siemens, 1994)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  'SHELXTL (Bruker, 1998)'
_computing_structure_refinement  'SHELXTL (Siemens, 1994)'
_computing_structure_solution    'SHELXTL (Siemens, 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .981
_diffrn_measured_fraction_theta_max .981
_diffrn_measurement_device_type  'Siemens SMART CCD'
_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  .0208
_diffrn_reflns_av_sigmaI/netI    .0363
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7277
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.64
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    .650
_exptl_absorpt_correction_T_max  .802
_exptl_absorpt_correction_T_min  .611
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          .76
_exptl_crystal_size_mid          .54
_exptl_crystal_size_min          .34
_refine_diff_density_max         .333
_refine_diff_density_min         -.453
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .967
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         3856
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .967
_refine_ls_R_factor_all          .0524
_refine_ls_R_factor_gt           .0370
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.1P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1304
_reflns_number_gt                3101
_reflns_number_total             3856
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv6053.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        2221.93(6)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2200654
_cod_database_fobs_code          2200654