Crystal structure of bis[<i>trans</i>-(ethane-1,2-diamine-κ^2^<i>N</i>,<i>N</i>')bis(thiocyanato-κ<i>N</i>)chromium(III)] tetrachloridozincate from synchrotron data
Moon, Dohyun; Choi, Jong-Ha; Acta Crystallographica Section E 71 (2015) 100–103; doi:10.1107/S2056989014027479

data_2240344
_publ_section_title
;
 Crystal structure of
 bis[<i>trans</i>-(ethane-1,2-diamine-\k^2^<i>N</i>,<i>N</i>')bis(thiocyanato-\k<i>N</i>)chromium(III)]
 tetrachloridozincate from synchrotron data
;
_journal_coeditor_code           SJ5433
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              100
_journal_page_last               103
_journal_paper_doi               10.1107/S2056989014027479
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Cr (N C S)2 (C2 H8 N2)2]2 [Zn Cl4]'
_chemical_formula_moiety         '2(C6 H16 Cr N6 S2), Cl4 Zn'
_chemical_formula_sum            'C12 H32 Cl4 Cr2 N12 S4 Zn'
_chemical_formula_weight         783.90
_chemical_name_systematic
'Bis[<i>trans</i>-(ethane-1,2-diamine-\k^2^<i>N</i>,<i>N</i>')bis(thiocyanato-\k<i>N</i>)chromium(III)] tetrachloridozincate'
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                92.74(3)
_cell_angle_beta                 92.76(3)
_cell_angle_gamma                90.21(3)
_cell_formula_units_Z            2
_cell_length_a                   7.6870(15)
_cell_length_b                   13.853(3)
_cell_length_c                   14.560(3)
_cell_measurement_reflns_used    94806
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.547
_cell_measurement_theta_min      0.361
_cell_volume                     1546.9(6)
_computing_cell_refinement
;
<i>HKL3000sm</i> (Otwinowski & Minor, 1997)
;
_computing_data_collection
;
<i>PAL ADSC Quantum-210 ADX</i> (Arvai & Nielsen, 1983)
;
_computing_data_reduction
;
<i>HKL3000sm</i> (Otwinowski & Minor, 1997)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2007)
;
_computing_publication_material
;
WinGX (Farrugia, 2012) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2014</i> (Sheldrick, 2008)
;
_computing_structure_solution
;
<i>SHELXT2014</i> (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'ADSC Q210 CCD area-detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.62998
_diffrn_reflns_av_R_equivalents  0.0140
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17036
_diffrn_reflns_theta_full        22.209
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         2.351
_exptl_absorpt_coefficient_mu    1.497
_exptl_absorpt_correction_T_max  0.956
_exptl_absorpt_correction_T_min  0.865
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
(<i>HKL3000sm SCALEPACK</i>; Otwinowski & Minor, 1997)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.683
_exptl_crystal_description       needle
_exptl_crystal_F_000             796
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.478
_refine_diff_density_min         -0.603
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         8546
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0182
_refine_ls_R_factor_gt           0.0175
_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^)+(0.0270P)^2^+0.6367P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0485
_refine_ls_wR_factor_ref         0.0486
_reflns_number_gt                8434
_reflns_number_total             8546
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj5433sup1.cf
_cod_data_source_block           I
_cod_original_cell_volume        1546.9(5)
_cod_database_code               2240344
_cod_database_fobs_code          2240344
_shelx_estimated_absorpt_t_min   0.865
_shelx_estimated_absorpt_t_max   0.956
_shelx_hkl_checksum              60147
_shelx_res_checksum              80949