Bis[<i>trans</i>-dichloridobis(propane-1,3-diamine-κ^2^<i>N</i>,<i>N</i>')chromium(III)] tetrachloridozincate determined using synchrotron radiation
Moon, Dohyun; Subhan, Md Abdus; Choi, Jong-Ha; Acta Crystallographica Section E 68 (2012) m832–; doi:10.1107/S1600536812023355

data_2235180
_publ_section_title
;
 Bis[<i>trans</i>-dichloridobis(propane-1,3-diamine-\k^2^<i>N</i>,<i>N</i>')chromium(III)]
 tetrachloridozincate determined using synchrotron radiation
;
_journal_coeditor_code           NK2158
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m832
_journal_paper_doi               10.1107/S1600536812023355
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cr Cl2 (C3 H10 N2)2]2 [Zn Cl4]'
_chemical_formula_moiety         '2(C6 H20 Cl2 Cr N4 +), Zn Cl4 2-'
_chemical_formula_sum            'C12 H40 Cl8 Cr2 N8 Zn'
_chemical_formula_weight         749.49
_chemical_name_systematic
;
Bis[<i>trans</i>-dichloridobis(propane-1,3-diamine-
\k^2^<i>N</i>,<i>N</i>')chromium(III)] tetrachloridozincate
;
_space_group_IT_number           86
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4bc'
_symmetry_space_group_name_H-M   'P 42/n :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.141(2)
_cell_length_b                   15.141(2)
_cell_length_c                   6.4220(13)
_cell_measurement_reflns_used    16475
_cell_measurement_temperature    95(2)
_cell_measurement_theta_max      33.74
_cell_measurement_theta_min      1.02
_cell_volume                     1472.2(4)
_computing_cell_refinement       'HKL3000 (Otwinowski & Minor, 1997)'
_computing_data_collection
'<i>PAL ADSC Quantum-210 ADX Program</i> (Arvai & Nielsen, 1983)'
_computing_data_reduction        'HKL3000 (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2012)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      95(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'ADSC Q210 CCD area-detector'
_diffrn_measurement_method       'omega and kappa scan'
_diffrn_radiation_monochromator  'Si(111) double crystal monochromator'
_diffrn_radiation_source         'PLSII 2D bending magnet'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.90000
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_sigmaI/netI    0.0155
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            7735
_diffrn_reflns_theta_full        31.97
_diffrn_reflns_theta_max         31.97
_diffrn_reflns_theta_min         2.41
_exptl_absorpt_coefficient_mu    4.261
_exptl_absorpt_correction_T_max  0.9196
_exptl_absorpt_correction_T_min  0.5488
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'(HKL3000 SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            'pale blue'
_exptl_crystal_density_diffrn    1.691
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             764
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.553
_refine_diff_density_min         -1.304
_refine_ls_extinction_coef       0.010(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXTL (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     73
_refine_ls_number_reflns         1225
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0678
_refine_ls_R_factor_gt           0.0656
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1185P)^2^+13.7893P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1952
_refine_ls_wR_factor_ref         0.1977
_reflns_number_gt                1157
_reflns_number_total             1225
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            nk2158.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 42/n'
_cod_database_code               2235180
_cod_database_fobs_code          2235180