{4,4'-Dimethyl-6,6'-bis(morpholinomethyl)-2,2'-[1,3-propanediylbis(nitrilomethylidene)]diphenolato-<i>O</i>,<i>N</i>,<i>N</i>',<i>O</i>'}manganese(II) diperchlorate monohydrate
R. Thirumurugan; S. Shanmuga Sundara Raj; G. Shanmugam; Hoong-Kun Fun; J. Manonmani; M. Kandaswamy; Acta Crystallographica Section C 55 (1999) 1218–1220; doi:10.1107/S0108270199005016

data_2008805
_publ_section_title
;{4,4'-Dimethyl-6,6'-bis(morpholinomethyl)-2,2'-[1,3-propanediylbis(nitrilomethylidene)]diphenolato-<i>O</i>,<i>N</i>,<i>N</i>',<i>O</i>'}manganese(II)
 diperchlorate monohydrate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1218
_journal_page_last               1220
_journal_paper_doi               10.1107/S0108270199005016
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Mn C28 H36 N4 O4] , 2Cl O4 , H2O'
_chemical_formula_sum            'C28 H38 Cl2 Mn N4 O13'
_chemical_formula_weight         764.46
_chemical_name_systematic
;
{4,4'-Dimethyl-6,6'-bis(morpholinomethyl)-2,2'-[1,3-
propanediylbis(nitrilomethylidene)]diphenolato-O,N,N',O'}manganese(II)
diperchlorate monohydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL97
_cell_angle_alpha                78.5360(10)
_cell_angle_beta                 81.5200(10)
_cell_angle_gamma                83.9220(10)
_cell_formula_units_Z            2
_cell_length_a                   8.91620(10)
_cell_length_b                   9.67640(10)
_cell_length_c                   20.07660(10)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      33.19
_cell_measurement_theta_min      1.33
_cell_volume                     1673.78(3)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ZORTEP (Zsolnai, 1997)'
_computing_publication_material
'SHELXL93 (Sheldrick, 1993) and PARST (Nardelli, 1983, 1995)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens SMART CCD area-detector'
_diffrn_measurement_method       '\w scans'
_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  0.014
_diffrn_reflns_av_sigmaI/netI    0.029
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9910
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26
_diffrn_reflns_theta_min         2.66
_exptl_absorpt_coefficient_mu    0.624
_exptl_absorpt_correction_T_max  0.896
_exptl_absorpt_correction_T_min  0.780
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             794
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.250
_refine_diff_density_min         -0.804
_refine_ls_extinction_coef       0.026(4)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997) Correct?'
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     462
_refine_ls_number_reflns         6440
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.073
_refine_ls_R_factor_gt           0.064
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1169P)^2^+2.3590P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.207
_reflns_number_gt                5610
_reflns_number_total             6440
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            na1412.cif
_cod_data_source_block           rpt11m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
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 

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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.1169P)^2^+2.3590P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.1169P)^2^+2.3590P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1673.79(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2008805