A Hydrated Schiff Base Derivative of Bis(acetylacetone)ethylenediimine with 2-Pyridinylethyl Side Chains
Lawrence C. Nathan; Michael E. Silver; Acta Crystallographica Section C 53 (1997) 1351–1354; doi:10.1107/S0108270197005155

data_2006521
_publ_section_title
;
 A Hydrated Schiff Base Derivative of Bis(acetylacetone)ethylenediimine
 with 2-Pyridinylethyl Side Chains
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1351
_journal_page_last               1354
_journal_paper_doi               10.1107/S0108270197005155
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'C26 H34 N4 O2, 4H2 O1'
_chemical_formula_sum            'C26 H42 N4 O6'
_chemical_formula_weight         506.64
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_cell_angle_alpha                70.63(3)
_cell_angle_beta                 83.13(3)
_cell_angle_gamma                69.87(3)
_cell_formula_units_Z            2
_cell_length_a                   9.465(2)
_cell_length_b                   10.505(2)
_cell_length_c                   15.797(3)
_cell_measurement_reflns_used    38
_cell_measurement_temperature    293
_cell_measurement_theta_max      21
_cell_measurement_theta_min      16
_cell_volume                     1391.2(6)
_computing_cell_refinement       'QACELL (XTEL*)'
_computing_data_collection       'PCPS (XTEL Program Library*)'
_computing_data_reduction        'PREF, DATPRO1, SORTU, DATPRO2 (XTEL*)'
_computing_molecular_graphics    'SHELXTL/ORTEP (Sheldrick, 1994)'
_computing_publication_material  'SHELXTL (Sheldrick, 1994)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 1994)'
_computing_structure_solution    'SHELXTL (Sheldrick, 1990)'
_diffrn_measurement_device       'automated Picker 4-circle'
_diffrn_measurement_method       '\q/2\q scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0092
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5033
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        1.05
_diffrn_standards_interval_count 400
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_density_meas      1.17
_exptl_crystal_density_method    'flotation in benzene/carbon tetrachloride'
_exptl_crystal_description       needle
_exptl_crystal_F_000             548
_exptl_crystal_size_max          0.64
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.29
_refine_diff_density_min         -0.27
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_all   0.984
_refine_ls_goodness_of_fit_obs   1.273
_refine_ls_hydrogen_treatment    'H atoms: see below'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         4895
_refine_ls_restrained_S_all      1.056
_refine_ls_restrained_S_obs      1.273
_refine_ls_R_factor_all          0.1658
_refine_ls_R_factor_obs          .0666
_refine_ls_shift/esd_max         -0.002
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef F^2^
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2253
_refine_ls_wR_factor_obs         .1765
_reflns_number_observed          2215
_reflns_number_total             4903
_reflns_observed_criterion       ' I > 2\s(I)'
_cod_data_source_file            mu1293.cif
_cod_data_source_block           Ddddd
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-14

The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'None' changed to 'none'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1391.2(5)
_cod_database_code               2006521