<i>cis</i>-Difluoridobis(1,10-phenanthroline)chromium(III) perchlorate monohydrate
Birk, Torben; Bendix, Jesper; Weihe, Högni; Acta Crystallographica Section E 64 (2008) m369–m370; doi:10.1107/S1600536808001153

data_2217678
_publ_section_title
;
 <i>cis</i>-Difluoridobis(1,10-phenanthroline)chromium(III) perchlorate
 monohydrate
;
_journal_coeditor_code           WK2075
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m369
_journal_page_last               m370
_journal_paper_doi               10.1107/S1600536808001153
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cr F2 (C12 H8 N2)2] Cl O4, H2 O'
_chemical_formula_moiety         'C24 H16 Cr F2 N4 +, Cl O4 -, H2 O'
_chemical_formula_sum            'C24 H18 Cl Cr F2 N4 O5'
_chemical_formula_weight         567.87
_chemical_name_systematic
;<i>cis</i>-Difluorido(1,10-phenanthroline)chromium(III) perchlorate
 monohydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                79.750(7)
_cell_angle_beta                 83.228(12)
_cell_angle_gamma                88.115(8)
_cell_formula_units_Z            2
_cell_length_a                   7.6930(10)
_cell_length_b                   9.4640(8)
_cell_length_c                   16.0610(17)
_cell_measurement_reflns_used    26598
_cell_measurement_temperature    122.0(10)
_cell_measurement_theta_max      25.04
_cell_measurement_theta_min      2.34
_cell_volume                     1142.6(2)
_computing_cell_refinement       'COLLECT (Nonius, 1999)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        'EVALCCD (Duisenberg <i>et al.</i>, 2003)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      122.0(10)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\w and \f'
_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  0.0249
_diffrn_reflns_av_sigmaI/netI    0.0133
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            28606
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         2.34
_exptl_absorpt_coefficient_mu    0.681
_exptl_absorpt_correction_T_max  0.913
_exptl_absorpt_correction_T_min  0.794
_exptl_absorpt_correction_type   'gaussian integration'
_exptl_absorpt_process_details   '(Coppens, 1970)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.651
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             578
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.791
_refine_diff_density_min         -0.513
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.410
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         4014
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.410
_refine_ls_R_factor_all          0.0324
_refine_ls_R_factor_gt           0.0310
_refine_ls_shift/su_max          0.078
_refine_ls_shift/su_mean         0.014
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1419
_refine_ls_wR_factor_ref         0.1454
_reflns_number_gt                3851
_reflns_number_total             4014
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wk2075.cif
_cod_data_source_block           I
_cod_database_code               2217678
_cod_database_fobs_code          2217678