Crystal structure of diaquabis(ethylenediamine-k^2^N,N')copper(II) bis(p-chlorobenzoate), [Cu(C~2~H~8~N~2~)~2~(H~2~O)~2~](C~7~H~4~ClO~2~) ~2~
J.-C. Lee; H. Takahashi; Y. Matsui; Zeitschrift für Kristallographie - New Crystal Structures 220 (2005) 491–492; doi:

data_8101840
_publ_section_title
;
Crystal structure of diaquabis(ethylenediamine-k^2^N,N')copper(II) 
bis(p-chlorobenzoate), [Cu(C~2~H~8~N~2~)~2~(H~2~O)~2~](C~7~H~4~ClO~2~)
~2~
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              491
_journal_page_last               492
_journal_volume                  220
_journal_year                    2005
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C4 H20 Cu N4 O2, 2(C7 H4 Cl O2)'
_chemical_formula_structural     '[Cu(C2H8N2)2(H2O)2](C7H4ClO2)2'
_chemical_formula_sum            'C18 H28 Cl2 Cu N4 O6'
_chemical_formula_weight         530.90
_chemical_name_systematic
'diaquabis(ethylenediamine-\k^2^N,N')copper(II) bis(p-chlorobenzoate)'
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2005-07-23
_audit_creation_method           'by CrystalStructure 3.6.0'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.623(3)
_cell_length_b                   7.187(3)
_cell_length_c                   29.912(8)
_cell_measurement_reflns_used    16133
_cell_measurement_temperature    173.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     2283.7(13)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  CrystalStructure
_computing_structure_refinement  'CRYSTALS (Watkin et al., 1996)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      173.1
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9967
_diffrn_measured_fraction_theta_max 0.9967
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       omega/phi
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            22421
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.33
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.232
_exptl_absorpt_correction_T_max  0.782
_exptl_absorpt_correction_T_min  0.529
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Higashi, T. (1995)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1100.00
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.300
_refine_diff_density_min         -0.400
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         1552
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0236
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
W = [1-(deltaF/6*sigmaF)^2^]^2^/[3.13*T~0~(x)-0.481*T~1~(x)+2.39*T~2~(x)]
where T~i~ are Chebychev polynomials and x = Fc/Fmax 
(Watkin, 1994 / Prince, 1982)
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0243
_refine_ls_wR_factor_ref         0.0282
_reflns_number_gt                1552
_reflns_number_total             2616
_reflns_threshold_expression     >3sigma(I)
_cod_data_source_file            1267-1614.cff
_cod_data_source_block           global
_cod_depositor_comments
;
 Replacing the "\K" substring with the "\k" substring in the
 values of the _chemical_name_common and _chemical_name_systematic
 data items.

 Antanas Vaitkus,
 2017-03-29

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

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray'
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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_formula_sum        'C18 H28 Cl2 Cu1 N4 O6 '
_cod_database_code               8101840