Further attempts to rationalise the co-ordination chemistry of manganese with Schiff base ligands and supplementary carboxylate donors
Watkinson, Michael; Fondo, Matilde; Bermejo, Manuel R.; Sousa, Antonio; McAuliffe, Charles A.; Pritchard, Robin G.; Jaiboon, Nongnuj; Aurangzeb, Nadeem; Naeem, Mohammed; Journal of the Chemical Society, Dalton Transactions  (1999) 31–; doi:10.1039/a805555f

data_7027016
_publ_section_title
;
 Further attempts to rationalise the co-ordination chemistry of manganese
 with Schiff base ligands and supplementary carboxylate donors
;
_journal_issue                   1
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              31
_journal_paper_doi               10.1039/a805555f
_journal_year                    1999
_chemical_formula_sum            'C25 H31 Cl2 Mn N2 O6'
_chemical_formula_weight         581.36
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 102.760(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.034(3)
_cell_length_b                   12.111(4)
_cell_length_c                   18.446(5)
_cell_measurement_reflns_used    40
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.179
_cell_measurement_theta_min      9.549
_cell_volume                     2839.9(14)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens XSCANS'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_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  0.0231
_diffrn_reflns_av_sigmaI/netI    0.0381
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            4731
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         2.03
_diffrn_standards_decay_%        71.06
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.693
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_description       blocks
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.33
_refine_diff_density_max         1.461
_refine_diff_density_min         -1.113
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.065
_refine_ls_goodness_of_fit_obs   1.109
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         3679
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.065
_refine_ls_restrained_S_obs      1.109
_refine_ls_R_factor_all          0.0936
_refine_ls_R_factor_obs          0.0748
_refine_ls_shift/esd_max         -0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1248P)^2^+7.4759P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2287
_refine_ls_wR_factor_obs         0.2098
_reflns_number_observed          2910
_reflns_number_total             3679
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            805555Fsup1.cif
_cod_data_source_block           Figure3a
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1248P)^2^+7.4759P] 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^)+(0.1248P)^2^+7.4759P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7027016