Synthesis and Structure of a Novel Cu(II) Complex with a Monoprotic Tetradentate Schiff Base Ligand
Hongyan Luo; Phillip E. Fanwick; Mark A. Green; Inorganic Chemistry 37 (1998) 1127–1130; doi:10.1021/ic9708632

data_4322670
_publ_contact_author
;
     M.A. Green
     Department of Medicinal Chemistry
     Purdue University
     W. Lafayette
     IN 47907
     USA
;
_publ_contact_author_email       magreen@pharmacy.purdue.edu
_publ_contact_author_fax         '(765) 494 1414'
_publ_contact_author_phone       '(765) 494 1445'
_publ_section_title
;
 Synthesis and Structure of a Novel Cu(II) Complex with a Monoprotic
 Tetradentate Schiff Base Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1127
_journal_page_last               1130
_journal_paper_doi               10.1021/ic9708632
_journal_volume                  37
_journal_year                    1998
_chemical_formula_sum            'C17 H19 Cl4 Cu N3 O'
_chemical_formula_weight         486.71
_chemical_name_systematic        ' ?'
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_type_scat_source           International_Tables_for_Xray_Crystallography
_audit_creation_date             2-12-96
_audit_creation_method           from_MolEN_master_file_using_cif_in
_audit_update_record             ' ?'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   11.837(4)
_cell_length_b                   15.648(5)
_cell_length_c                   11.002(11)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      46
_cell_measurement_theta_min      23
_cell_volume                     2038(2)
_computing_cell_refinement       CAD4_(Enraf-Nonius,_1977)
_computing_data_collection       CAD4_(Enraf-Nonius,_1977)
_computing_data_reduction        PROCESS_MolEN_(Fair,_1990)
_computing_molecular_graphics    ORTEP_(Johnson,_1976)
_computing_publication_material  CIF_VAX_MolEN_(Fair,_1990)
_computing_structure_refinement  LSFM_MolEN_(Fair,_1990)
_computing_structure_solution    PATTY_(DIRDIF92,_Beurskins,_1992)
_diffrn_ambient_temperature      296
_diffrn_measurement_device       Enraf_Nonius_CAD4
_diffrn_measurement_method       Enraf_Nonius_CAD4
_diffrn_radiation_type           Cu-K\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.035
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            4589
_diffrn_reflns_theta_max         74.33
_diffrn_reflns_theta_min         3.07
_diffrn_standards_decay_%        4.00
_diffrn_standards_interval_time  83
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.554
_exptl_absorpt_correction_T_max  0.3504
_exptl_absorpt_correction_T_min  0.2209
_exptl_absorpt_correction_type   refdelf_(Walker_&_Stuart,_1983)
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.59
_exptl_crystal_description       chunk
_exptl_crystal_F_000             988
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.33
_refine_diff_density_min         -1.02
_refine_ls_abs_structure_details
;
refinement results for the other absolute structure:
R = 0.042  Rw = 0.000  goodness_of_fit = 1.309
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.251
_refine_ls_hydrogen_treatment    'not refined, U=1.3 * Ueq of bonding atom'
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         1188
_refine_ls_R_factor_all          0.126
_refine_ls_R_factor_obs          0.040
_refine_ls_shift/esd_max         0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4Fo^2^/ (\s^2^(Fo^2^) + 0.0016 Fo^4^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.046
_reflns_number_observed          1188
_reflns_number_total             2559
_reflns_observed_criterion       >3.0\s(I)
_cod_data_source_file            ic9708632.cif
_cod_data_source_block           RL1_12
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'YES' changed to 'yes' according to the
built-in table from CIF Core dictionary named 'cif_core.dic' version
2.4.1 from 2010-06-29 (5 times).

'_geom_bond_publ_flag' value 'NO'
changed to 'no' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (24
times).

'_geom_angle_publ_flag' value 'YES' changed to 'yes'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (10
times).

'_geom_angle_publ_flag' value 'NO' changed to 'no' according
to the built-in table from CIF Core dictionary named 'cif_core.dic'
version 2.4.1 from 2010-06-29 (35 times).

Automatic conversion script
Id: cif_fix_values 1673 2011-04-08 12:14:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '4Fo^2^/ (\s^2^(Fo^2^) + 0.0016
Fo^4^)' was changed to 'calc'. New tag '_refine_ls_weighting_details'
was created. The value of the new tag was set to 'w = 4Fo^2^/
(\s^2^(Fo^2^) + 0.0016 Fo^4^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2038(3)
_cod_original_formula_sum        'C17 H19 Cl4 Cu1 N3 O1'
_cod_database_code               4322670