(2,3,7,8,12,13,17,18-Octaethylporphinato)perchloratomanganese(III)
Cheng, B.; Scheidt, W. R.; Acta Crystallographica Section C 51 (1995) 825–828; doi:10.1107/S0108270194013181

data_2003464
_publ_section_title
;
 (2,3,7,8,12,13,17,18-Octaethylporphinato)perchloratomanganese(III)
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              825
_journal_page_last               828
_journal_paper_doi               10.1107/S0108270194013181
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C36 H44 Cl Mn N4 O4'
_chemical_formula_sum            'C36 H44 Cl Mn N4 O4'
_chemical_formula_weight         687.14
_chemical_name_systematic
;
(2,3,7,8,12,13,17,18-Octaethylporphinato)perchloratoanganese(III)
;
_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                90.00
_cell_angle_beta                 105.86(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.457(1)
_cell_length_b                   14.082(2)
_cell_length_c                   18.845(1)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    127(2)
_cell_measurement_theta_max      20.8
_cell_measurement_theta_min      5.1
_cell_volume                     3435.2(6)
_computing_cell_refinement       MADNES
_computing_data_collection       'MADNES (Ref?, 19??)'
_computing_data_reduction        MADNES
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'CIFTAB SHELXL93'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1994)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      127(2)
_diffrn_measurement_device       'Enraf-Nonius FAST area-detector'
_diffrn_measurement_method       '\w or ellipsoid-mask fitting'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_av_sigmaI/netI    0.0357
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            25492
_diffrn_reflns_reduction_process MADNES
_diffrn_reflns_theta_max         29.75
_diffrn_reflns_theta_min         2.21
_diffrn_standards_decay_%        insignificant
_exptl_absorpt_coefficient_mu    0.506
_exptl_absorpt_correction_T_max  0.773
_exptl_absorpt_correction_T_min  0.675
_exptl_absorpt_correction_type   'DIFABS (Walker & Stuart, 1983)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_description       square-bipyramid
_exptl_crystal_F_000             1448
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.966
_refine_diff_density_min         -0.755
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.067
_refine_ls_goodness_of_fit_obs   1.101
_refine_ls_matrix_type           full
_refine_ls_number_parameters     423
_refine_ls_number_reflns         8588
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_restrained_S_obs      1.101
_refine_ls_R_factor_all          0.0612
_refine_ls_R_factor_obs          0.0463
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0496P)^2^+3.4902P] where P'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1170
_refine_ls_wR_factor_obs         0.1090
_reflns_number_observed          7058
_reflns_number_total             8588
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            jz1011.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value
'w=1/[\s^2^(Fo^2^)+(0.0496P)^2^+3.4902P] where P' 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^)+(0.0496P)^2^+3.4902P]
where P'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2003464