Crystal structure of <i>cis</i>-aquabis(2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')chloridochromium(III) tetrachloridozincate determined from synchrotron data
Moon, Dohyun; Ryoo, Keon Sang; Choi, Jong-Ha; Acta Crystallographica Section E 72 (2016) 280–282; doi:10.1107/S2056989016001870

data_2241535
_publ_section_title
;
 Crystal structure of
 <i>cis</i>-aquabis(2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')chloridochromium(III)
 tetrachloridozincate determined from synchrotron data
;
_journal_coeditor_code           WM5266
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              280
_journal_page_last               282
_journal_paper_doi               10.1107/S2056989016001870
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '[Cr Cl (C10 H8 N2)2 (H2 O)] [Zn Cl4]'
_chemical_formula_moiety         'C20 H18 Cl Cr N4 O 2+, Zn Cl4 2-'
_chemical_formula_sum            'C20 H18 Cl5 Cr N4 O Zn'
_chemical_formula_weight         625.00
_chemical_name_systematic
;
<i>cis</i>-Aquabis(2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')chloridochromium(III)
tetrachloridozincate
;
_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   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 94.93(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.6110(19)
_cell_length_b                   14.837(3)
_cell_length_c                   17.283(4)
_cell_measurement_reflns_used    61381
_cell_measurement_temperature    243(2)
_cell_measurement_theta_max      33.749
_cell_measurement_theta_min      0.344
_cell_volume                     2455.4(9)
_computing_cell_refinement
;
<i>HKL3000SM</i> (Otwinowski & Minor, 1997)
;
_computing_data_collection
;
<i>PAL BL2D-SMDC</i> (Shin <i>et al.</i>,  2016)
;
_computing_data_reduction
;
<i>HKL3000SM</i> (Otwinowski & Minor, 1997)
;
_computing_molecular_graphics
;
<i>DIAMOND</i> (Putz & Brandenburg, 2014)
;
_computing_publication_material
;
<i>publCIF</i> (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2014</i> (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
<i>SHELXT2014</i> (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      243(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'ADSC Q210 CCD area-detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.600
_diffrn_reflns_av_R_equivalents  0.0124
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            13540
_diffrn_reflns_theta_full        21.100
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         2.293
_exptl_absorpt_coefficient_mu    1.235
_exptl_absorpt_correction_T_max  0.897
_exptl_absorpt_correction_T_min  0.836
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
(<i>HKL3000SM SCALEPACK</i>; Otwinowski & Minor, 1997)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.691
_exptl_crystal_description       block
_exptl_crystal_F_000             1252
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.689
_refine_diff_density_min         -0.457
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         7034
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0281
_refine_ls_R_factor_gt           0.0267
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0324P)^2^+1.5337P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0732
_refine_ls_wR_factor_ref         0.0737
_reflns_number_gt                6781
_reflns_number_total             7034
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5266sup1.cif
_cod_data_source_block           I
_cod_database_code               2241535
_shelx_estimated_absorpt_t_min   0.836
_shelx_estimated_absorpt_t_max   0.897
_shelx_hkl_checksum              78906
_shelx_res_checksum              1189
_cod_database_fobs_code 2241535