<i>trans</i>-Dichloridobis(propane-1,3-diamine-κ^2^<i>N</i>,<i>N</i>')chromium(III) perchlorate
Choi, Jong-Ha; Clegg, William; Acta Crystallographica Section E 67 (2011) m381–; doi:10.1107/S1600536811006349

data_2229471
_publ_section_title
;
 <i>trans</i>-Dichloridobis(propane-1,3-diamine-\k^2^<i>N</i>,<i>N</i>')chromium(III)
 perchlorate
;
_journal_coeditor_code           NK2086
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m381
_journal_paper_doi               10.1107/S1600536811006349
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cr Cl2 (C3 H10 N2)2] Cl O4'
_chemical_formula_moiety         'C6 H20 Cl2 Cr N4 +, Cl O4 -'
_chemical_formula_sum            'C6 H20 Cl3 Cr N4 O4'
_chemical_formula_weight         370.61
_chemical_name_systematic
;
<i>trans</i>-Dichloridobis(propane-1,3-diamine-
\k^2^<i>N</i>,<i>N</i>')chromium(III) perchlorate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.840(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.4306(5)
_cell_length_b                   17.2588(15)
_cell_length_c                   13.0235(11)
_cell_measurement_reflns_used    6530
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.25
_cell_measurement_theta_min      2.83
_cell_volume                     1443.6(2)
_computing_cell_refinement       'SAINT (Bruker, 2010)'
_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_data_reduction        'SAINT (Bruker, 2010)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2010)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008<i>b</i>) and local programs'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008<i>b</i>)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008<i>b</i>)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'Thin-slice \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_sigmaI/netI    0.0309
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            28308
_diffrn_reflns_theta_full        28.40
_diffrn_reflns_theta_max         28.40
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    1.359
_exptl_absorpt_correction_T_max  0.930
_exptl_absorpt_correction_T_min  0.815
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(TWINABS; Sheldrick, 2008<i>a</i>)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.705
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             764
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.363
_refine_diff_density_min         -0.321
_refine_ls_extinction_coef       0.0011(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXTL (Sheldrick, 2008a)'
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         6269
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0282
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0391P)^2^+1.9009P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0704
_refine_ls_wR_factor_ref         0.0746
_reflns_number_gt                5585
_reflns_number_total             6269
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            nk2086.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2229471
_cod_database_fobs_code          2229471