The crystal structure of diaqua-(N-(2-hydroxy-5-nitrobenzyl)iminodiacetato-κ4-N,O,O′,O′′)chromium(III) based on synchrotron data, C11H13CrN2O9
Xie, Ling; Feng, Sisi; Lu, Liping; Zhu, Miaoli; Zeitschrift für Kristallographie - New Crystal Structures 231 (2016) 1047–1049; doi:10.1515/ncrs-2016-0045

data_8107091
_publ_section_title
;
 The crystal structure of
 diaqua-(N-(2-hydroxy-5-nitrobenzyl)iminodiacetato-\k4-N,O,O&#x2032;,O&#x2032;&#x2032;)chromium(III)
 based on synchrotron data, C11H13CrN2O9
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              1047
_journal_page_last               1049
_journal_paper_doi               10.1515/ncrs-2016-0045
_journal_volume                  231
_journal_year                    2016
_chemical_formula_moiety
;          
Cr, (C11 H9 N2 O7), 2(H2 O) 
;
_chemical_formula_sum            'C11 H13 Cr N2 O9'
_chemical_formula_weight         369.23
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   6.7740(14)
_cell_length_b                   12.309(3)
_cell_length_c                   32.776(7)
_cell_measurement_reflns_used    14391
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.9
_cell_measurement_theta_min      0.41
_cell_volume                     2732.9(11)
_computing_cell_refinement       'HKL2000 [8]'
_computing_data_collection       marccd
_computing_data_reduction        'HKL2000 [9]'
_computing_molecular_graphics
;
Bruker SHELXTL 
;
_computing_publication_material  SHELXL
_computing_structure_refinement  'SHELXL-97 [10]'
_computing_structure_solution    'SHELXS-97 [10]'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  marccd-165
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'Si-<111> double crystal monochromator'
_diffrn_radiation_source         Synchrotron
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.7200
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_sigmaI/netI    0.0284
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            7898
_diffrn_reflns_theta_full        25.14
_diffrn_reflns_theta_max         25.14
_diffrn_reflns_theta_min         2.49
_exptl_absorpt_coefficient_mu    0.892
_exptl_absorpt_correction_T_max  0.956
_exptl_absorpt_correction_T_min  0.898
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; [11])'
_exptl_crystal_colour            'black green'
_exptl_crystal_density_diffrn    1.795
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.279
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         2376
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0337
_refine_ls_R_factor_gt           0.0302
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0485P)^2^+2.8020P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0843
_refine_ls_wR_factor_ref         0.0867
_reflns_number_gt                2164
_reflns_number_total             2376
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            suppl_ncrs-2016-0045_suppl.cif
_cod_data_source_block           zf198-1
_cod_original_cell_volume        2732.9(10)
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               8107091