Crystal structure of silver [(propane-1,3-diyl-dinitrilo-κ<sup>2</sup><i>N</i>,<i>N</i>')-tetra-acetato-κ<sup>4</sup><i>O</i>,<i>O</i>',<i>O</i>'',<i>O</i>''']chromate(III) from synchrotron X-ray data.
Moon, Dohyun; Ryoo, Keon Sang; Choi, Jong-Ha; Acta crystallographica. Section E, Crystallographic communications 74 (2018) 278–281; doi:10.1107/S2056989018001743

data_2311561
_publ_section_title
;
 Crystal structure of silver
 [(propane-1,3-diyl-dinitrilo-\k<sup>2</sup><i>N</i>,<i>N</i>')-tetra-acetato-\k<sup>4</sup><i>O</i>,<i>O</i>',<i>O</i>'',<i>O</i>''']chromate(III)
 from synchrotron X-ray data.
;
_journal_coeditor_code           NK2244
_journal_issue                   'Pt 3'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              278
_journal_page_last               281
_journal_paper_doi               10.1107/S2056989018001743
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'Ag [Cr (C11 H14 N2 O8)], 3H2 O'
_chemical_formula_moiety         'Ag +, C11 H14 Cr N2 O8 -, 3 (H2 O)'
_chemical_formula_sum            'C11 H20 Ag Cr N2 O11'
_chemical_formula_weight         516.16
_chemical_name_systematic
'Silver [(propane-1,3-diyldinitrilo-\k^2^<i>N</i>,<i>N</i>')tetraacetato-\k^4^<i>O</i>,<i>O</i>',<i>O</i>'',<i>O</i>''']chromate(III)'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.7800(18)
_cell_length_b                   11.443(2)
_cell_length_c                   16.573(3)
_cell_measurement_reflns_used    33074
_cell_measurement_temperature    260(2)
_cell_measurement_theta_max      33.679
_cell_measurement_theta_min      0.349
_cell_volume                     1665.1(5)
_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>SHELXL2016</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2014</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      260(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.980
_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  0.0411
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            14937
_diffrn_reflns_theta_full        21.469
_diffrn_reflns_theta_max         25.498
_diffrn_reflns_theta_min         2.109
_exptl_absorpt_coefficient_mu    1.252
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.843
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
(<i>HKL3000sm Scalepack</i>; Otwinowski & Minor, 1997)
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    2.059
_exptl_crystal_description       block
_exptl_crystal_F_000             1036
_exptl_crystal_size_max          0.165
_exptl_crystal_size_mid          0.128
_exptl_crystal_size_min          0.066
_refine_diff_density_max         0.412
_refine_diff_density_min         -0.653
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 2027 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons et al., 2013)
;
_refine_ls_abs_structure_Flack   -0.008(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         4807
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0246
_refine_ls_R_factor_gt           0.0198
_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^)+(0.0272P)^2^+0.5713P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0505
_refine_ls_wR_factor_ref         0.0510
_reflns_number_gt                4738
_reflns_number_total             4807
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            nk2244sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1665.1(6)
_cod_database_code               2311561
_shelx_estimated_absorpt_t_min   0.820
_shelx_estimated_absorpt_t_max   0.922
_shelx_hkl_checksum              8127
_shelx_res_checksum              76620