Synthesis, X-ray crystal structure and DFT calculations of bis(N-(2-picolyl)picolinamido)Mn(iii) hexafluorophosphate
Hazra, Sumita; Naskar, Subhendu; Mishra, Dipankar; Gorelsky, Serge I.; Figgie, Heike M.; Sheldrick, William S.; Chattopadhyay, Shyamal Kumar; Dalton Transactions  (2007) 4143–; doi:10.1039/b707229e

data_7005969
_publ_section_title
;
 Synthesis, X-ray crystal structure and DFT calculations of
 bis(N-(2-picolyl)picolinamido)Mn(iii) hexafluorophosphate
;
_journal_issue                   37
_journal_name_full               'Dalton Transactions'
_journal_page_first              4143
_journal_paper_doi               10.1039/b707229e
_journal_year                    2007
_chemical_formula_moiety         'C24 H20 Mn N6 O2, F6 P'
_chemical_formula_sum            'C24 H20 F6 Mn N6 O2 P'
_chemical_formula_weight         624.37
_chemical_name_systematic
;
?
;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yac'
_symmetry_space_group_name_H-M   'P 1 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                 99.17(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.9930(18)
_cell_length_b                   9.1411(18)
_cell_length_c                   16.002(3)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      7.5
_cell_volume                     1298.6(5)
_computing_cell_refinement       'Siemens R3m/V (Siemens, 1989)'
_computing_data_collection       'Siemens R3m/V (Siemens, 1989)'
_computing_data_reduction        'XDISK (Siemens, 1989)'
_computing_molecular_graphics    'Siemens SHELXTL-PLUS (Sheldrick, 1995)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Siemens P4 4-circle'
_diffrn_measurement_method       'Omega 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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1020
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            2427
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.23
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.648
_exptl_absorpt_correction_T_max  0.93110
_exptl_absorpt_correction_T_min  0.83084
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
XPREP. Sheldrick, G.M., (1995). SHELXTL, Release 5.03 for Siemens R3
crystallographic research system. Siemens Analytical X-Ray Instruments,
Inc., Madison, USA.
;
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.59
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.663
_refine_diff_density_min         -0.340
_refine_diff_density_rms         0.075
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.947
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         2427
_refine_ls_number_restraints     56
_refine_ls_restrained_S_all      0.956
_refine_ls_R_factor_all          0.1452
_refine_ls_R_factor_gt           0.0752
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\\s^2^(Fo^2^)+(0.1014P)^2^+1.8609P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1702
_refine_ls_wR_factor_ref         0.2000
_reflns_number_gt                1415
_reflns_number_total             2427
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b707229e.txt
_cod_data_source_block           sn
_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.

'_exptl_absorpt_correction_type' value 'Psi-scan' changed to
'psi-scan' 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:

'_refine_ls_hydrogen_treatment' value 'constr.' was replaced with the
value 'constr' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_cell_volume        1298.7(4)
_cod_original_sg_symbol_H-M      'P n'
_cod_database_code               7005969