Structural and Magnetic Properties of MCl2 (M = Fe, Mn, Co): Acetonitrile Solvates
Konstantin I. Pokhodnya; Michael Bonner; Antonio G. DiPasquale; Arnold L. Rheingold; Jae-Hyuk Her; Peter W. Stephens; Jong-Won Park; Bretni S. Kennon; Atta M. Arif; Joel S. Miller; Inorganic Chemistry 46 (2007) 2471–2477; doi:10.1021/ic061877n

data_4307341
_publ_contact_author_address
;
Department of Chemistry
University of Utah
315 S. 1400 E. RM 2124
Salt Lake City
Utah 84112-0850
USA
;
_publ_contact_author_email       jsmiller@chem.utah.edu
_publ_contact_author_name        'Joel S. Miller'
_publ_section_title
;
Structural and Magnetic Properties of MCl2 (M = Fe, Mn, Co): Acetonitrile
Solvates
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2471
_journal_page_last               2477
_journal_paper_doi               10.1021/ic061877n
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C2 H3 Cl2 Fe N'
_chemical_formula_structural     'Fe(II) Cl2 N C (CH3)'
_chemical_formula_sum            'C2 H3 Cl2 Fe N'
_chemical_formula_weight         167.81
_chemical_name_systematic
; 
acetonitriledichloroiron(II)
;
_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                 94.167(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.2005(2)
_cell_length_b                   8.38085(8)
_cell_length_c                   3.65730(4)
_cell_measurement_temperature    300
_cell_volume                     556.394(10)
_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      300
_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     0.6908(2)
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    32.0537
_exptl_absorpt_correction_type   none
_pd_block_diffractogram_id       FeCl2NCMe-profile
_pd_char_colour                  white
_pd_instr_location
; 
X16C, National Synchrotron Light Source, Brookhaven National Laboratory
;
_pd_meas_2theta_range_inc        .005
_pd_meas_2theta_range_max        30.000
_pd_meas_2theta_range_min        2.000
_pd_meas_number_of_points        5601
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.005
_pd_proc_2theta_range_max        30.0
_pd_proc_2theta_range_min        2.0
_pd_proc_ls_background_function
;
Chebyshev polynomial with 25 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        0.045
_pd_proc_ls_prof_wR_expected     0.030
_pd_proc_ls_prof_wR_factor       0.052
_pd_proc_wavelength              .690779
_pd_spec_mounting
;
quartz capillary
;
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.715
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     73
_refine_ls_R_I_factor            0.015
_refine_ls_shift/su_max          0.001
_refine_ls_weighting_details     1/(sigma*sigma)
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            ic061877nsi20060929_120335.cif
_cod_data_source_block           FeCl2NCMe
_cod_original_cell_volume        556.39(1)
_cod_database_code               4307341