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_4501297
_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         'C46 H64 N2 Ni O4'
_chemical_formula_sum            'C46 H64 N2 Ni O4'
_chemical_formula_weight         767.70
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 94.259(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   30.098(2)
_cell_length_b                   7.534(1)
_cell_length_c                   18.595(1)
_cell_measurement_reflns_used    74690
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      73.37
_cell_measurement_theta_min      2.94
_cell_volume                     4204.9(7)
_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 0.935
_diffrn_measured_fraction_theta_max 0.907
_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  0.151
_diffrn_reflns_av_sigmaI/netI    0.1025
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            74690
_diffrn_reflns_theta_full        69.99
_diffrn_reflns_theta_max         73.37
_diffrn_reflns_theta_min         2.94
_diffrn_standards_decay_%        NONE
_diffrn_standards_interval_count NONE
_diffrn_standards_interval_time  NONE
_diffrn_standards_number         NONE
_exptl_absorpt_coefficient_mu    0.999
_exptl_absorpt_correction_T_max  0.8893
_exptl_absorpt_correction_T_min  0.8083
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'abscor (MacScience Co. Ltd., 2000)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1656
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.13
_refine_diff_density_max         2.300
_refine_diff_density_min         -0.625
_refine_diff_density_rms         0.174
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.699
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         7895
_refine_ls_number_restraints     44
_refine_ls_restrained_S_all      2.704
_refine_ls_R_factor_all          0.3764
_refine_ls_R_factor_gt           0.3146
_refine_ls_shift/su_max          0.413
_refine_ls_shift/su_mean         0.014
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.6990
_refine_ls_wR_factor_ref         0.7293
_reflns_number_gt                4480
_reflns_number_total             7895
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg201013v_si_001.cif
_cod_data_source_block           ni_dod
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4501297