Structure of CrIIF(NCMe)2BF4. Rietveld refinement of a component of a physical mixture of unknown composition
Her, Jae-Hyuk; Stephens, Peter W.; Zhu, Qiuying; Nelson, Kendric J.; Miller, Joel S.; CrystEngComm 10 (2008) 1728–; doi:10.1039/b801509k

data_7201968
_publ_section_title
;
 Structure of CrIIF(NCMe)2BF4. Rietveld refinement of a component of a
 physical mixture of unknown composition
;
_journal_issue                   12
_journal_name_full               CrystEngComm
_journal_page_first              1728
_journal_paper_doi               10.1039/b801509k
_journal_volume                  10
_journal_year                    2008
_chemical_formula_moiety         'C4 H6 B Cr F5 N2'
_chemical_formula_structural     'Cr F (N C (C H3))2 B F4'
_chemical_formula_sum            'C4 H6 B Cr F5 N2'
_chemical_name_common
Bis(acetonitrile)-mu-fluoro-mu-tetrafluoroboratechromium(ii)
_chemical_name_systematic
;
Bis(acetonitrile)-mu-fluoro-mu-tetrafluoroboratechromium(II)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 83.019(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.2555(6)
_cell_length_b                   10.4744(5)
_cell_length_c                   7.2559(4)
_cell_measurement_temperature    300
_cell_volume                     924.53(8)
_computing_cell_refinement       TOPAS-Academic
_computing_data_collection       SPEC
_computing_data_reduction        TOPAS-Academic
_computing_structure_refinement  TOPAS-Academic
_computing_structure_solution    'EXPO and 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     0.700486
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    11.8191
_exptl_absorpt_correction_type   none
_pd_block_diffractogram_id       C4H6BCrF5N2-profile
_pd_instr_location
;
X16C, National Synchrotron Light Source, Brookhaven National Laboratory
;
_pd_meas_2theta_range_inc        .005
_pd_meas_2theta_range_max        45.000
_pd_meas_2theta_range_min        2.000
_pd_meas_number_of_points        8601
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.005
_pd_proc_2theta_range_max        45.0
_pd_proc_2theta_range_min        2.0
_pd_proc_ls_background_function
;
Chebyshev polynomial with 41 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        0.027
_pd_proc_ls_prof_wR_expected     0.030
_pd_proc_ls_prof_wR_factor       0.034
_pd_proc_wavelength              .700486
_pd_spec_mounting
;
capillary
;
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.141
_refine_ls_hydrogen_treatment    none
_refine_ls_number_parameters     84
_refine_ls_R_I_factor            0.010
_refine_ls_shift/su_max          <.001
_refine_ls_weighting_details     1/(sigma*sigma)
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            b801509k.txt
_cod_data_source_block           C4H6BCrF5N2
_cod_original_cell_volume        924.5(1)
_cod_database_code               7201968