Crystal structure of ethanolato-dibenzoylmethanato-(R,R-dibenzoylstilbenediamine)-nitratonickel(II), Ni(C2H5OH)(C15H11O2)(C28H26N2)(NO3)
Keiko Miyamoto; Tomoko Yajima; Ernst Horn; Yutaka Fukuda; Zeitschrift für Kristallographie - New Crystal Structures 225 (2010) 161–; doi:

data_8102601
_publ_section_title
;
 Crystal structure of
 ethanolato-dibenzoylmethanato-(R,R-dibenzoylstilbenediamine)-nitratonickel(II),
 Ni(C2H5OH)(C15H11O2)(C28H26N2)(NO3)
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              161
_journal_volume                  225
_journal_year                    2010
_chemical_formula_moiety         'C45 H43 N3 O6 Ni '
_chemical_formula_sum            'C45 H43 N3 Ni O6'
_chemical_formula_weight         779.54
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 96.008(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.115(2)
_cell_length_b                   13.496(2)
_cell_length_c                   12.524(2)
_cell_measurement_temperature    273.2
_cell_volume                     2036.5(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_measured_fraction_theta_full 0.9125
_diffrn_measured_fraction_theta_max 0.9125
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.021
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12310
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_exptl_absorpt_coefficient_mu    0.527
_exptl_absorpt_correction_type   'empirical (SADABS)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.98
_refine_diff_density_min         -0.73
_refine_ls_extinction_method     'not applied'
_refine_ls_goodness_of_fit_ref   0.264
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     496
_refine_ls_number_reflns         4093
_refine_ls_R_factor_gt           0.0623
_refine_ls_shift/su_max          0.0312
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_ref         0.0628
_reflns_number_gt                4093
_reflns_number_total             4827
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            1267-2830.cff
_cod_data_source_block           A_TEXRAY.INF_file_is_not_p
_cod_original_cell_volume        2036.7(5)
_cod_original_formula_sum        'C45 H43 N3 O6 Ni '
_cod_database_code               8102601