Two Schiff Base Ligands Derived from 2,2-Dimethyl-1,3-propanediamine
Corden, J. P.; Errington, W.; Moore, P.; Phillips, P. R.; Wallbridge, M. G. H.; Acta Crystallographica Section C 52 (1996) 3199–3202; doi:10.1107/S0108270196011134

data_2005732
_publ_section_title
;
 Two Schiff Base Ligands Derived from 2,2-Dimethyl-1,3-propanediamine
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              3199
_journal_page_last               3202
_journal_paper_doi               10.1107/S0108270196011134
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C23 H30 N2 O2'
_chemical_formula_weight         366.49
_chemical_name_systematic
;
 2,2'-[2,2-dimethyl-1,3-propanediylbis(nitrilopropylidyne)]diphenol
;
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 108.37(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.443(10)
_cell_length_b                   13.286(9)
_cell_length_c                   13.093(8)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.10
_cell_measurement_theta_min      2.24
_cell_volume                     2054(3)
_computing_cell_refinement       MADNES
_computing_data_collection       'MADNES (Pflugrath & Messerschmidt, 1992)'
_computing_data_reduction        'SHELXTL-Plus (Sheldrick, 1991)'
_computing_molecular_graphics    SHELXTL-Plus
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    SHELXTL-Plus
_diffrn_ambient_temperature      120(2)
_diffrn_measurement_device
;Delft Instruments FAST TV area detector (Dow, Drake, Hursthouse & Malik,
 1993)
;
_diffrn_measurement_method       'Area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0730
_diffrn_reflns_av_sigmaI/netI    0.0843
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8860
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         2.24
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.20
_refine_diff_density_min         -0.17
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.852
_refine_ls_goodness_of_fit_obs   1.038
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         3247
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.855
_refine_ls_restrained_S_obs      1.037
_refine_ls_R_factor_all          0.0730
_refine_ls_R_factor_obs          0.0453
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+( 0.0440P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1052
_refine_ls_wR_factor_obs         0.0985
_reflns_number_observed          2027
_reflns_number_total             3248
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            bm1090.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w = 1/[\s^2^(Fo^2^)+(
0.0440P)^2^] where P=(Fo^2^+2Fc^2^)/3' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[\s^2^(Fo^2^)+( 0.0440P)^2^] where
P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2005732