Crystal structure of bis[<i>trans</i>-dichloridobis(propane-1,3-diamine-κ^2^<i>N</i>,<i>N</i>')chromium(III)] dichromate from synchrotron data
Moon, Dohyun; Ryoo, Keon Sang; Choi, Jong-Ha; Acta Crystallographica Section E 72 (2016) 1293–1296; doi:10.1107/S2056989016012755

data_2241814
_publ_section_title
;
 Crystal structure of
 bis[<i>trans</i>-dichloridobis(propane-1,3-diamine-\k^2^<i>N</i>,<i>N</i>')chromium(III)]
 dichromate from synchrotron data
;
_journal_coeditor_code           WM5308
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1293
_journal_page_last               1296
_journal_paper_doi               10.1107/S2056989016012755
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '[Cr Cl2 (C3 H10 N2)2]2 [Cr2 O7]'
_chemical_formula_moiety         '2(C6 H20 Cl2 Cr N4 +), Cr2 O7 2-'
_chemical_formula_sum            'C12 H40 Cl4 Cr4 N8 O7'
_chemical_formula_weight         758.32
_chemical_name_systematic
Bis[<i>trans</i>-dichloridobis(propane-1,3-diamine-\k^2^<i>N</i>,<i>N</i>')chromium(III)]dichromate
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 97.18(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.5240(13)
_cell_length_b                   17.350(4)
_cell_length_c                   12.901(3)
_cell_measurement_reflns_used    48108
_cell_measurement_temperature    253(2)
_cell_measurement_theta_max      33.679
_cell_measurement_theta_min      0.349
_cell_volume                     1448.8(6)
_computing_cell_refinement
;
<i>HKL3000sm</i> (Otwinowski & Minor, 1997)
;
_computing_data_collection
;
<i>PAL BL2D-SMDC Program</i> (Shin <i>et al.</i>,  2016)
;
_computing_data_reduction
;
<i>HKL3000sm</i> (Otwinowski & Minor, 1997)
;
_computing_molecular_graphics
;
<i>DIAMOND 4</i> (Putz & Brandenburg, 2014)
;
_computing_publication_material
;
<i>publCIF</i> (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2014</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2014</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      253(2)
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'ADSC Q210 CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.610
_diffrn_reflns_av_R_equivalents  0.0190
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13070
_diffrn_reflns_theta_full        21.469
_diffrn_reflns_theta_max         23.999
_diffrn_reflns_theta_min         1.697
_exptl_absorpt_coefficient_mu    1.221
_exptl_absorpt_correction_T_max  0.897
_exptl_absorpt_correction_T_min  0.862
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
(<i>HKL3000sm SCALEPACK</i>; Otwinowski & Minor, 1997)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.738
_exptl_crystal_description       plate
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.125
_exptl_crystal_size_mid          0.104
_exptl_crystal_size_min          0.091
_refine_diff_density_max         0.668
_refine_diff_density_min         -0.959
_refine_ls_extinction_coef       0.025(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         3438
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0372
_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^)+(0.0617P)^2^+0.9892P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1019
_refine_ls_wR_factor_ref         0.1047
_reflns_number_gt                3059
_reflns_number_total             3438
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5308sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1448.8(5)
_cod_database_code               2241814
_shelx_estimated_absorpt_t_min   0.862
_shelx_estimated_absorpt_t_max   0.897
_shelx_hkl_checksum              9693
_shelx_res_checksum              82303
_cod_database_fobs_code 2241814