Synthesis and Crystal Structure of Bis{2-[(2-hydroxymethylphenyl)-iminomethyl]phenolato}chromium(III) nitrate monohydrate
KOIKAWA, Masayuki; TOYOFUKU, Takashi; MUTO, Masahiro; YAMADA, Yasunori; TOKII, Tadashi; X-ray Structure Analysis Online 28 (2012) 33–; doi:10.2116/xraystruct.28.33

data_1551702
_publ_section_title
;
 Synthesis and Crystal Structure of
 Bis{2-[(2-hydroxymethylphenyl)-iminomethyl]phenolato}chromium(III)
 nitrate monohydrate
;
_journal_name_full               'X-ray Structure Analysis Online'
_journal_page_first              33
_journal_paper_doi               10.2116/xraystruct.28.33
_journal_volume                  28
_journal_year                    2012
_chemical_formula_moiety         'C28 H26 Cr N3 O8'
_chemical_formula_sum            'C28 H26 Cr N3 O8'
_chemical_formula_weight         584.52
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                116.13(3)
_cell_angle_beta                 96.99(4)
_cell_angle_gamma                104.81(4)
_cell_formula_units_Z            2
_cell_length_a                   9.409(5)
_cell_length_b                   12.330(5)
_cell_length_c                   13.789(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    305
_cell_measurement_theta_max      11.64
_cell_measurement_theta_min      10.20
_cell_volume                     1337.0(12)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection
'MSC/AFC Diffractometer Control (Rigaku, 1998)'
_computing_data_reduction        'MSC/AFC Diffractometer Control'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      305
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku AFC5S'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6493
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_standards_decay_%        -1.454
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.484
_exptl_absorpt_correction_T_max  0.953
_exptl_absorpt_correction_T_min  0.882
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             606.00
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.240
_refine_diff_density_min         -0.370
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.950
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     377
_refine_ls_number_reflns         6120
_refine_ls_number_restraints     3
_refine_ls_R_factor_gt           0.0494
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0560P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1512
_reflns_number_gt                2480
_reflns_number_total             6120
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            28_33_1.txt
_cod_data_source_block           '[Cr(HL1-H)2]NO3___________'
_cod_original_cell_volume        1337.1(11)
_cod_database_code               1551702