<i>trans</i>-Difluoridotetrakis(pyridine-κ<i>N</i>)chromium(III) perchlorate from synchrotron radiation
Moon, Dohyun; Choi, Jong-Ha; Acta Crystallographica Section E 69 (2013) m514–; doi:10.1107/S1600536813023052

data_2238571
_publ_section_title
;
 <i>trans</i>-Difluoridotetrakis(pyridine-\k<i>N</i>)chromium(III)
 perchlorate from synchrotron radiation
;
_journal_coeditor_code           TK5248
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m514
_journal_paper_doi               10.1107/S1600536813023052
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Cr F2 (C5 H5 N1)4] Cl O4'
_chemical_formula_moiety         'C20 H20 Cr F2 N4 +, Cl O4 -'
_chemical_formula_sum            'C20 H20 Cl Cr F2 N4 O4'
_chemical_formula_weight         505.85
_chemical_name_systematic
;
<i>trans</i>-Difluoridotetrakis(pyridine-\k<i>N</i>)chromium(III) perchlorate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
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_cell_measurement_temperature    99(2)
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_cell_measurement_theta_min      0.36
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_computing_data_collection
;
<i>PAL ADSC Quantum-210 ADX Software</i> (Arvai & Nielsen, 1983)
;
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_computing_molecular_graphics    'DIAMOND (Brandenburg, 2007)'
_computing_publication_material  'WinGX (Farrugia, 2012)'
_computing_structure_refinement  '<i>SHELX-2013-XL</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELX-2013-XS</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      99(2)
_diffrn_measured_fraction_theta_full 0.944
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measurement_device_type  'ADSC Q210 CCD area-detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           synchrotron
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_diffrn_reflns_limit_h_min       -13
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_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11523
_diffrn_reflns_theta_full        22.210
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         1.624
_exptl_absorpt_coefficient_mu    0.493
_exptl_absorpt_correction_T_max  0.993
_exptl_absorpt_correction_T_min  0.985
_exptl_absorpt_correction_type   empirical
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'(<i>HKL3000sm</i>; Otwinowski & Minor, 1997)'
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_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.015
_refine_diff_density_max         0.513
_refine_diff_density_min         -0.609
_refine_ls_extinction_coef       0.062(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         5842
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0360
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0543P)^2^+0.5188P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0953
_refine_ls_wR_factor_ref         0.0988
_reflns_number_gt                4912
_reflns_number_total             5842
_reflns_threshold_expression     I>2\s(I)
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_cod_data_source_block           I
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_cod_database_fobs_code          2238571