Relation between Crystal Packing and Optical Anisotropy for Schiff Base-Nickel Complexes that Form Various Ladder-like Hydrogen-Bonding Networks
Hara, Satomi; Houjou, Hirohiko; Yoshikawa, Isao; Araki, Koji; Crystal Growth & Design 11 (2011) 5113–; doi:10.1021/cg201013v

data_4501298
_publ_section_title
;
 Relation between Crystal Packing and Optical Anisotropy for Schiff
 Base-Nickel Complexes that Form Various Ladder-like Hydrogen-Bonding
 Networks
;
_journal_issue                   11
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              5113
_journal_paper_doi               10.1021/cg201013v
_journal_volume                  11
_journal_year                    2011
_chemical_formula_moiety         'C50 H72 N2 Ni O4, C3 H6 O'
_chemical_formula_sum            'C53 H78 N2 Ni O5'
_chemical_formula_weight         881.88
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                105.351(1)
_cell_angle_beta                 104.803(2)
_cell_angle_gamma                93.052(2)
_cell_formula_units_Z            1
_cell_length_a                   9.437(1)
_cell_length_b                   11.538(1)
_cell_length_c                   11.999(1)
_cell_measurement_reflns_used    11483
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      73.31
_cell_measurement_theta_min      3.98
_cell_volume                     1207.79(19)
_computing_cell_refinement       Scalepack
_computing_data_collection       'MacScience Xpress'
_computing_data_reduction        'Denzo and Scalepack'
_computing_molecular_graphics    maXus
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_device_type  'MacScience DIPLabo'
_diffrn_measurement_method       IP
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.034
_diffrn_reflns_av_sigmaI/netI    0.0267
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11483
_diffrn_reflns_theta_full        69.99
_diffrn_reflns_theta_max         73.31
_diffrn_reflns_theta_min         3.98
_exptl_absorpt_coefficient_mu    0.947
_exptl_absorpt_correction_T_max  0.8657
_exptl_absorpt_correction_T_min  0.7839
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'abscor (MacScience Co. Ltd., 2000)'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.212
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             478
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.217
_refine_diff_density_min         -0.542
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         4570
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_gt           0.0622
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0522P)^2^+1.1817P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1508
_refine_ls_wR_factor_ref         0.1530
_reflns_number_gt                4417
_reflns_number_total             4570
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg201013v_si_001.cif
_cod_data_source_block           1nc14ni
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4501298