Structures and Magnetostructural Correlation of Two Desolvated Polymorphs of Ferrimagneticmeso-Tetrakis(4-chlorophenyl)porphinatomanganese(III) Tetracyanoethenide, [MnTClPP]+[TCNE]•−†
Her, Jae-Hyuk; Stephens, Peter W.; Bagnato, Joshua D.; Miller, Joel S.; The Journal of Physical Chemistry C 114 (2010) 20614–; doi:10.1021/jp105109d

data_1502713
_publ_section_title
;
 Structures and Magnetostructural Correlation of Two Desolvated Polymorphs
 of Ferrimagneticmeso-Tetrakis(4-chlorophenyl)porphinatomanganese(III)
 Tetracyanoethenide, [MnTClPP]+[TCNE]&#x2022;&#x2212;&#x2020;
;
_journal_issue                   48
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_page_first              20614
_journal_paper_doi               10.1021/jp105109d
_journal_volume                  114
_journal_year                    2010
_chemical_formula_moiety         'C50 H24 Cl4 Mn N8'
_chemical_formula_structural     '(Mn(N C4 H2)4(C C6 H4 Cl)4) (C2(C N)4)'
_chemical_formula_sum            'C50 H24 Cl4 Mn N8'
_chemical_formula_weight         933.546
_chemical_name_systematic
; 
gamma-(meso-Tetrakis(4-chlorophenyl)porphinato) manganese(III) 
Tetracyanoethenide
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 92.8788(18)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.51960(15)
_cell_length_b                   10.70910(19)
_cell_length_c                   22.2800(4)
_cell_measurement_temperature    295
_cell_volume                     2268.50(7)
_computing_cell_refinement       TOPAS-Academic
_computing_data_collection       SPEC
_computing_data_reduction        TOPAS-Academic
_computing_structure_refinement  TOPAS-Academic
_computing_structure_solution    TOPAS-Academic
_diffrn_ambient_temperature      295
_diffrn_detector                 'NaI scintillation counter'
_diffrn_measurement_device_type  'Huber diffractometer'
_diffrn_radiation_monochromator  'Si(111) channel cut'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     .605917
_diffrn_source                   synchrotron
_pd_block_diffractogram_id       JB01-157-profile
_pd_char_colour                  black
_pd_instr_location
; 
X16C, National Synchrotron Light Source, Brookhaven National Laboratory
;
_pd_meas_2theta_range_inc        .003
_pd_meas_2theta_range_max        32.000
_pd_meas_2theta_range_min        2.000
_pd_meas_number_of_points        10001
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.003
_pd_proc_2theta_range_max        32.0
_pd_proc_2theta_range_min        2.0
_pd_proc_ls_background_function
;
Chebyshev polynomial with 21 coefficients
;
_pd_proc_ls_pref_orient_corr
; 
none
;
_pd_proc_ls_profile_function
;
Simple_Axial_model function with Rp=9999,Rs=330 in TOPAS-Academic
;
_pd_proc_ls_prof_R_factor        0.048
_pd_proc_ls_prof_wR_expected     0.037
_pd_proc_ls_prof_wR_factor       0.061
_pd_proc_wavelength              .605917
_pd_spec_mounting
;
capillary
;
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.649
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     80
_refine_ls_R_I_factor            0.024
_refine_ls_shift/su_max          .001
_refine_ls_weighting_details     1/(sigma*sigma)
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            jp105109d_si_002.cif
_cod_data_source_block           JB01-157
_cod_database_code               1502713