Molecular structure and spectral properties of bis(2,6-dimethoxybenzoato)(2,2':6',2″-terpyridine)manganese(II): a five-coordinate Mn(II) complex
Liliana Strinna Erre; Giovanni Micera; Eugenio Garribba; Attila Cs. Bényei; New J. Chem. 24 (2000) 725–728; doi:10.1039/b002119i

data_7051306
_publ_section_title
;
 Molecular structure and spectral properties of
 bis(2,6-dimethoxybenzoato)(2,2':6',2&#x2033;-terpyridine)manganese(II):
 a five-coordinate Mn(II) complex
;
_journal_issue                   9
_journal_name_full               'New J. Chem.'
_journal_page_first              725
_journal_page_last               728
_journal_paper_doi               10.1039/b002119i
_journal_volume                  24
_journal_year                    2000
_chemical_formula_moiety         'C33 H29 Mn1 N3 O8'
_chemical_formula_sum            'C33 H29 Mn N3 O8'
_chemical_formula_weight         650.53
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_audit_creation_date             1999-02-04T13:58:59-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 111.93(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.559(2)
_cell_length_b                   14.745(3)
_cell_length_c                   16.1860(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13.69
_cell_measurement_theta_min      1.37
_cell_volume                     3001.9(9)
_computing_cell_refinement       'MACH3/PC (Enraf Nonius, 1996)'
_computing_data_collection       'MACH3/PC (Enraf Nonius, 1996)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1998)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SIR-92 (Altomare, 1993)'
_diffrn_measured_fraction_theta_full 0.72
_diffrn_measured_fraction_theta_max 0.72
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf Nonius MACH3'
_diffrn_measurement_method       'non-profiled omega/2theta scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.01
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
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_diffrn_reflns_theta_full        25.96
_diffrn_reflns_theta_max         25.96
_diffrn_reflns_theta_min         2.71
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 122
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.498
_exptl_absorpt_correction_T_max  0.9183
_exptl_absorpt_correction_T_min  0.8838
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1348
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_refine_ls_shift/su_max          0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0371P)^2^+6.6740P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1085
_refine_ls_wR_factor_ref         0.1475
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b002119i.txt
_cod_data_source_block           9813
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0371P)^2^+6.6740P] 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^)+(0.0371P)^2^+6.6740P] 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        3001.9(8)
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               7051306