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_4307344
_publ_contact_author_address
;Department of Chemistry
University of Utah
315 E. 1400 S., Rm. 2020
Salt Lake City, UT 84112
;
_publ_contact_author_email       jsmiller@chem.utah.edu
_publ_contact_author_fax         801-581-8433
_publ_contact_author_name        'Joel S. Miller'
_publ_contact_author_phone       801-585-5455
_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         'C8 H20 N, C2 H3 Cl3 Co N'
_chemical_formula_sum            'C10 H23 Cl3 Co N2'
_chemical_formula_weight         336.58
_chemical_name_systematic
; 
acetonitriledichloroiron(II)
;
_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                 90.0180(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.2674(5)
_cell_length_b                   13.2740(9)
_cell_length_c                   8.2674(5)
_cell_measurement_reflns_used    6051
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.07
_cell_measurement_theta_min      2.80
_cell_volume                     797.54(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and 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  0.0190
_diffrn_reflns_av_sigmaI/netI    0.0347
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            8342
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         2.46
_exptl_absorpt_coefficient_mu    1.558
_exptl_absorpt_correction_T_max  0.8598
_exptl_absorpt_correction_T_min  0.6522
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             350
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.625
_refine_diff_density_min         -0.514
_refine_diff_density_rms         0.093
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     150
_refine_ls_number_reflns         3527
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0443
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0668P)^2^+0.9545P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1145
_refine_ls_wR_factor_ref         0.1179
_reflns_number_gt                3335
_reflns_number_total             3527
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061877nsi20060929_120429.cif
_cod_data_source_block           jsm126
_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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        797.53(9)
_cod_database_code               4307344