Crystal structure of <i>cis</i>-aquachloridobis(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')chromium(III) tetrachloridozincate monohydrate from synchrotron data
Moon, Dohyun; Choi, Jong-Ha; Acta Crystallographica Section E 71 (2015) 288–290; doi:10.1107/S2056989015003266

data_2240440
_publ_section_title
;
 Crystal structure of
 <i>cis</i>-aquachloridobis(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')chromium(III)
 tetrachloridozincate monohydrate from synchrotron data
;
_journal_coeditor_code           WM5123
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              288
_journal_page_last               290
_journal_paper_doi               10.1107/S2056989015003266
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Cr Cl (C12 H8 N2)2 (H2 O)] [Zn Cl4], H2 O'
_chemical_formula_moiety         'C24 H18 Cl Cr N4 O 2+, Cl4 Zn 2-, H2 O'
_chemical_formula_sum            'C24 H20 Cl5 Cr N4 O2 Zn'
_chemical_formula_weight         691.06
_chemical_name_systematic
'<i>cis</i>-Aquachloridobis(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')chromium(III) tetrachloridozincate monohydrate'
_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                 100.55(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.2710(17)
_cell_length_b                   19.535(4)
_cell_length_c                   16.934(3)
_cell_measurement_reflns_used    65318
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.547
_cell_measurement_theta_min      0.361
_cell_volume                     2689.8(10)
_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
;
<i>DIAMOND</i> (Putz & Brandenburg, 2014)
;
_computing_publication_material
;
<i>publCIF</i> (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2014/7</i> (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
<i>SHELXT2014/5</i> (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'ADSC Q210 CCD area-detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.62998
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            25530
_diffrn_reflns_theta_full        22.209
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         2.169
_exptl_absorpt_coefficient_mu    1.302
_exptl_absorpt_correction_T_max  0.938
_exptl_absorpt_correction_T_min  0.881
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
(<i>HKL3000sm SCALEPACK</i>; Otwinowski & Minor, 1997)
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.706
_exptl_crystal_description       block
_exptl_crystal_F_000             1388
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.956
_refine_diff_density_min         -0.867
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     348
_refine_ls_number_reflns         7554
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0398
_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^)+(0.0492P)^2^+5.8256P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1057
_refine_ls_wR_factor_ref         0.1074
_reflns_number_gt                7016
_reflns_number_total             7554
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm5123sup1.cf
_cod_data_source_block           I
_cod_database_code               2240440
_cod_database_fobs_code          2240440
_shelx_estimated_absorpt_t_min   0.881
_shelx_estimated_absorpt_t_max   0.938
_shelx_hkl_checksum              57778
_shelx_res_checksum              43484