Aqua[<i>N</i>,<i>N</i>'-bis(salicylidene)-1,3-propanediaminato]copper(II)
Arıcı, Cengiz; Ercan, Filiz; Atakol, Orhan; Cakırer, Orhan; Acta Crystallographica Section C 55 (1999) 1654–1655; doi:10.1107/S010827019900894X

data_2009033
_publ_section_title
;
 Aqua[<i>N</i>,<i>N</i>'-bis(salicylidene)-1,3-propanediaminato]copper(II)
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1654
_journal_page_last               1655
_journal_paper_doi               10.1107/S010827019900894X
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         '[Cu(C17 H16 N2 O2 )H2 O]'
_chemical_formula_sum            'C17 H18 Cu N2 O3'
_chemical_formula_weight         361.89
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2c 2ab'
_symmetry_space_group_name_H-M   'P b n m'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.5352(11)
_cell_length_b                   9.2242(12)
_cell_length_c                   23.1197(13)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      11.13
_cell_measurement_theta_min      9.90
_cell_volume                     1607.0(3)
_computing_cell_refinement       'CAD-4 EXPRESS (Enraf-Nonius, 1993)'
_computing_data_collection       'CAD-4 EXPRESS (Enraf-Nonius, 1993)'
_computing_data_reduction        'X-RED (Stoe & Cie, 1996)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_measurement_device       'Nonius CAD4'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1671
_diffrn_reflns_theta_max         26.28
_diffrn_standards_decay_%        -0.002
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.375
_exptl_absorpt_correction_T_max  0.820
_exptl_absorpt_correction_T_min  0.645
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(Fair, 1990)'
_exptl_crystal_colour            'light green'
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.381
_refine_diff_density_min         -0.630
_refine_ls_extinction_coef       0.0047(13)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_ref   1.07
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     114
_refine_ls_number_reflns         1296
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.046
_refine_ls_shift/su_max          0.0006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0897P)^2^+0.2277P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.063
_reflns_number_gt                1296
_reflns_number_total             1671
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            na1424.cif
_cod_data_source_block           CUSU
_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^)+(0.0897P)^2^+0.2277P] 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^)+(0.0897P)^2^+0.2277P] 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_Hall     '-P 21 -2ab'
_cod_database_code               2009033