The dinuclear copper(II) complexes di-μ-chlorido-bis{[<i>N</i>,<i>N</i>'-bis(4-chlorobenzyl)propane-1,2-diamine]chloridocopper(II)} and di-μ-chlorido-bis{[<i>N</i>,<i>N</i>'-bis(3,4-methylenedioxybenzyl)propane-1,2-diamine]chloridocopper(II)}
Yang, Shu-Ping; Han, Li-Jun; Xia, Hai-Tao; Wang, Da-Qi; Liu, Yu-Fen; Acta Crystallographica Section C 63 (2007) m610–m614; doi:10.1107/S0108270107058519

data_2016339
_publ_section_title
;The dinuclear copper(II) complexes
 di-\m-chlorido-bis{[<i>N</i>,<i>N</i>'-bis(4-chlorobenzyl)propane-1,2-diamine]chloridocopper(II)}
 and
 di-\m-chlorido-bis{[<i>N</i>,<i>N</i>'-bis(3,4-methylenedioxybenzyl)propane-1,2-diamine]chloridocopper(II)}
;
_journal_coeditor_code           HJ3060
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m610
_journal_page_last               m614
_journal_paper_doi               10.1107/S0108270107058519
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu Cl2 (C19 H22 N2 O4)]'
_chemical_formula_moiety         'C19 H22 Cl2 Cu N2 O4'
_chemical_formula_sum            'C19 H22 Cl2 Cu N2 O4'
_chemical_formula_weight         476.82
_chemical_name_systematic
;
di-\m-chlorido-bis{[N,N'-bis(3,4-methylenedioxybenzyl)propane-1,2-
diamine]chloridocopper(II)}
;
_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                 98.140(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.2965(13)
_cell_length_b                   11.0554(12)
_cell_length_c                   15.822(2)
_cell_measurement_reflns_used    2094
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.143
_cell_measurement_theta_min      2.495
_cell_volume                     2129.2(4)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997b)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1615
_diffrn_reflns_av_sigmaI/netI    0.1491
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10028
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.67
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.303
_exptl_absorpt_correction_T_max  0.6881
_exptl_absorpt_correction_T_min  0.5916
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             980
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.31
_refine_diff_density_max         1.120
_refine_diff_density_min         -0.643
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         3730
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.136
_refine_ls_R_factor_all          0.1491
_refine_ls_R_factor_gt           0.0632
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0590P)^2^+3.0479P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1478
_refine_ls_wR_factor_ref         0.2165
_reflns_number_gt                2008
_reflns_number_total             3730
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            hj3060.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 

2017-05-18
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C38 H44 Cl4 Cu2 N4 O8'
_cod_original_formula_weight         953.65
_cod_original_formula_moiety         'C38 H44 Cl4 Cu2 N4 O8'
_cod_original_formula_iupac          '[Cu2 Cl4 (C19 H22 N2 O4)2]'
_cod_original_formula_units_Z            2
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2016339
_cod_database_fobs_code          2016339