Diaqua{6,6'-dimethoxy-2,2'-[ethane-1,2-diylbis(nitrilomethylidyne)]diphenolato-κ^2^<i>O</i>,<i>N</i>,<i>N</i>',<i>O</i>'}manganese(III) perchlorate 18-crown-6 hemisolvate monohydrate
Li, Zhan-Xian; Li, Xia; Zhang, Li-Feng; Yu, Ming-Ming; Acta Crystallographica Section E 65 (2009) m153–; doi:10.1107/S1600536808044176

data_2220801
_publ_section_title
;Diaqua{6,6'-dimethoxy-2,2'-[ethane-1,2-diylbis(nitrilomethylidyne)]diphenolato-\k^2^<i>O</i>,<i>N</i>,<i>N</i>',<i>O</i>'}manganese(III)
 perchlorate 18-crown-6 hemisolvate monohydrate
;
_journal_coeditor_code           HG2451
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m153
_journal_paper_doi               10.1107/S1600536808044176
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac
'[Mn (C18 H18 N2 O4) (H2 O)2] Cl O4, 0.5C12 H24 O6, H2 O'
_chemical_formula_moiety
'C18 H22 Mn N2 O6 +, Cl O4 -, 0.5(C12 H24 O6), H2 O'
_chemical_formula_sum            'C24 H36 Cl Mn N2 O14'
_chemical_formula_weight         666.94
_chemical_name_systematic
;Diaqua{6,6'-dimethoxy-2,2'-[ethane-1,2-diylbis(nitrilomethylidyne)]diphenolato-
\k^2^<i>O</i>,<i>N</i>,<i>N</i>',<i>O</i>'}manganese(III)
 perchlorate
18-crown-6 hemisolvate 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'
_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                 105.529(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.7287(12)
_cell_length_b                   15.5814(16)
_cell_length_c                   16.8158(16)
_cell_measurement_reflns_used    5198
_cell_measurement_temperature    272(3)
_cell_measurement_theta_max      25.01
_cell_measurement_theta_min      1.81
_cell_volume                     2960.9(5)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      272(3)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART 1K CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0335
_diffrn_reflns_av_sigmaI/netI    0.0403
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14526
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    0.607
_exptl_absorpt_correction_T_max  0.857
_exptl_absorpt_correction_T_min  0.781
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.707
_refine_diff_density_min         -0.988
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     382
_refine_ls_number_reflns         5198
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      2.742
_refine_ls_R_factor_all          0.0999
_refine_ls_R_factor_gt           0.0766
_refine_ls_shift/su_max          0.039
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1233P)^2^+3.531P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2165
_refine_ls_wR_factor_ref         0.2390
_reflns_number_gt                3798
_reflns_number_total             5198
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg2451.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      'P 21/n'
_cod_database_code               2220801
_cod_database_fobs_code          2220801