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_4501299
_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         'C38 H48 N2 Ni O2, 1/2(C4 H8 O)'
_chemical_formula_sum            'C40 H52 N2 Ni O2.5'
_chemical_formula_weight         659.55
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            9
_cell_length_a                   42.384(1)
_cell_length_b                   42.384
_cell_length_c                   5.095(1)
_cell_measurement_reflns_used    25073
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      73.08
_cell_measurement_theta_min      3.61
_cell_volume                     7926.4(16)
_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 0.997
_diffrn_measured_fraction_theta_max 0.979
_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  0.043
_diffrn_reflns_av_sigmaI/netI    0.0264
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -3
_diffrn_reflns_number            25073
_diffrn_reflns_theta_full        67.48
_diffrn_reflns_theta_max         73.08
_diffrn_reflns_theta_min         3.61
_diffrn_standards_decay_%        NONE
_diffrn_standards_interval_count NONE
_diffrn_standards_interval_time  NONE
_diffrn_standards_number         NONE
_exptl_absorpt_coefficient_mu    1.078
_exptl_absorpt_correction_T_max  0.9412
_exptl_absorpt_correction_T_min  0.8897
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'abscor (MacScience Co. Ltd., 2000)'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3186
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.002
_refine_diff_density_min         -0.002
_refine_diff_density_rms         0.000
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3463
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0564
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0584P)^2^+0.0007P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1449
_refine_ls_wR_factor_ref         0.1520
_reflns_number_gt                2876
_reflns_number_total             3463
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg201013v_si_001.cif
_cod_data_source_block           c8ni
_cod_original_cell_volume        7926.4(18)
_cod_original_sg_symbol_H-M      R-3
_cod_original_formula_sum        'C40 H52 N2 Ni O2.50'
_cod_database_code               4501299