Structure and magnetic properties of meso-tetrakis(2,4,6-trimethylphenyl)porphyrinatomanganese(iii) 7,7,8,8-tetracyano-2,5-dimethyl-p-quinodimethanide with a 2.3 K Tc. The first example of cis coordination of a tetracyano-p-quinodimethanide
Sugiura, Ken-ichi; Mikami, Shinji; Johnson, Mitchell T.; Miller, Joel S.; Iwasaki, Kentaro; Umishita, Kazunori; Hino, Shojun; Sakata, Yoshiteru; Journal of Materials Chemistry 10 (2000) 959–; doi:10.1039/a907241a

data_7203893
_publ_section_title
;
 Structure and magnetic properties of
 meso-tetrakis(2,4,6-trimethylphenyl)porphyrinatomanganese(iii)
 7,7,8,8-tetracyano-2,5-dimethyl-p-quinodimethanide with a 2.3&#x2005;K
 Tc. The first example of cis coordination of a
 tetracyano-p-quinodimethanide
;
_journal_issue                   4
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              959
_journal_paper_doi               10.1039/a907241a
_journal_volume                  10
_journal_year                    2000
_chemical_formula_sum            'C86 H80 Mn N8'
_chemical_formula_weight         1280.57
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             'Mon Aug 30 22:10:03 1999'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                115.28(3)
_cell_angle_beta                 90.88(3)
_cell_angle_gamma                90.88(3)
_cell_formula_units_Z            2
_cell_length_a                   15.460(5)
_cell_length_b                   16.781(7)
_cell_length_c                   15.429(6)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    198.2
_cell_measurement_theta_max      12.0
_cell_measurement_theta_min      10.3
_cell_volume                     3618(3)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    SAPI91
_diffrn_ambient_temperature      198.2
_diffrn_measurement_device_type  'Rigaku AFC5R'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      -0.03026
_diffrn_orient_matrix_UB_12      -0.02234
_diffrn_orient_matrix_UB_13      0.04233
_diffrn_orient_matrix_UB_21      0.04563
_diffrn_orient_matrix_UB_22      -0.04493
_diffrn_orient_matrix_UB_23      -0.01221
_diffrn_orient_matrix_UB_31      0.03451
_diffrn_orient_matrix_UB_32      0.04266
_diffrn_orient_matrix_UB_33      0.05656
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.090
_diffrn_reflns_av_sigmaI/netI    0.300
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13253
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.64
_diffrn_standards_decay_%        -1.74
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.233
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_correction_T_min  0.855
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.175
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1354.00
_exptl_crystal_size_max          0.880
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.170
_refine_diff_density_max         0.42
_refine_diff_density_min         -0.55
_refine_ls_extinction_coef       0.000(1)
_refine_ls_extinction_method     'Zachariasen(1967) type 2 Gaussian isotropic'
_refine_ls_goodness_of_fit_ref   1.384
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     860
_refine_ls_number_reflns         4618
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0756
_refine_ls_R_factor_gt           0.0756
_refine_ls_shift/su_max          0.0500
_refine_ls_shift/su_mean         0.0040
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00090|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0926
_refine_ls_wR_factor_ref         0.0926
_reflns_number_gt                4618
_reflns_number_total             12737
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            a907241a.txt
_cod_data_source_block           '[MnTMesP][DMTCNQ]2p-xylene'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_reflns_observed_expression' tag replaced with
'_reflns_threshold_expression' tag as specified in the replacement
file
'cod-tools/trunk/perl-scripts/inputs/replacement_tags.lst'.

'_atom_site_calc_flags'
tag replaced with '_atom_site_calc_flag' tag as specified in the
replacement file
'cod-tools/trunk/perl-scripts/inputs/replacement_tags.lst'.

'_atom_type_scat_imag'
tag replaced with '_atom_type_scat_dispersion_imag' tag as specified
in the replacement file
'cod-tools/trunk/perl-scripts/inputs/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 3137 2015-03-23 15:08:43Z antanas 
;
_cod_original_cell_volume        3618(2)
_cod_original_sg_symbol_H-M      'P -1         '
_cod_original_formula_sum        'C86 H80 N8 Mn '
_cod_database_code               7203893