Crystal structure of aqua(benzoylacetonato)(R,R-dibenzylstilbene-diamine) (nitrato)nickel(II) ethanol disolvate, Ni(H~2~O)(C~10~H~10~O~2~)(C~28~H~28~N~2~) (NO~3~) · 1.9C~2~H~5~OH
Miyamoto, Keiko; Yajima, Tomoko; Horn, Ernst; Fukuda, Yutaka; Zeitschrift für Kristallographie - New Crystal Structures 222 (2007) 243–245; doi:

data_8102135
_publ_section_title
;
Crystal structure of aqua(benzoylacetonato)(R,R-dibenzylstilbene-diamine)
(nitrato)nickel(II) ethanol disolvate, Ni(H~2~O)(C~10~H~10~O~2~)(C~28~H~28~N~2~)
(NO~3~) &#x00B7; 1.9C~2~H~5~OH
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              243
_journal_page_last               245
_journal_volume                  222
_journal_year                    2007
_chemical_formula_structural
'Ni(H2O)(C10H10O2)(C28H28N2)(NO3) &#x00B7; 1.9C2H5OH'
_chemical_formula_sum            'C41.88 H48.43 N3 Ni O7.91'
_chemical_formula_weight         779.06
_chemical_name_systematic
; 
aqua(benzoylacetonato)(R,R-dibenzoylstilbene-diamine)(nitro)nickel(II) 
ethanol solvate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_method           teXsan
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.491(1)
_cell_length_b                   14.260(1)
_cell_length_c                   21.430(2)
_cell_measurement_reflns_used    4396
_cell_measurement_temperature    273.2
_cell_measurement_theta_max      56.44
_cell_measurement_theta_min      4.57
_cell_volume                     4122.7(6)
_computing_cell_refinement       P
_computing_data_collection       P
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR92
_diffrn_measured_fraction_theta_full 1.0002
_diffrn_measured_fraction_theta_max 1.0002
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.039
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            25025
_diffrn_reflns_theta_full        25.90
_diffrn_reflns_theta_max         25.90
_exptl_absorpt_coefficient_mu    0.524
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.40
_refine_diff_density_min         -0.38
_refine_ls_abs_structure_Flack   0.54(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.252
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     488
_refine_ls_number_reflns         5757
_refine_ls_R_factor_gt           0.0500
_refine_ls_shift/su_max          1.0342
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_ref         0.0528
_reflns_number_gt                5757
_reflns_number_total             7238
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            1267-2023.cff
_cod_data_source_block           A_TEXRAY.INF_file_is_not_p
_cod_original_cell_volume        4122.8(6)
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_original_formula_sum        'C41.88 H48.43 N3 O7.91 Ni '
_cod_database_code               8102135