Di-μ-chloro-bis{[<i>N</i>,<i>N</i>-bis(3,5-dimethylpyrazol-1-ylmethyl)-1-hydroxyethanamine]copper(II)} dichloride dihydrate
El Kodadi, Mohamed; Fouad, Malek; Ramdani, Abdelkrim; Eddike, Driss; Tillard, Monique; Belin, Claude; Acta Crystallographica Section E 60 (2004) m426–m428; doi:10.1107/S1600536804005434

data_2203422
_publ_section_title
;Di-\m-chloro-bis{[<i>N</i>,<i>N</i>-bis(3,5-dimethylpyrazol-1-ylmethyl)-1-hydroxyethanamine]copper(II)}
 dichloride dihydrate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m426
_journal_page_last               m428
_journal_paper_doi               10.1107/S1600536804005434
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Cu2 Cl2 (C14 H23 N5 O)2] Cl2, 2H2 O'
_chemical_formula_moiety         'C28 H46 Cl2 Cu2 N10 O2 1+, 2Cl 1-, 2H2 O'
_chemical_formula_sum            'C28 H50 Cl4 Cu2 N10 O4'
_chemical_formula_weight         859.67
_chemical_melting_point          431
_chemical_name_systematic
;
Di-\m-chloro-bis{[N,N-bis(3,5-dimethylpyrazol-1-ylmethyl)-1-
hydroxyethanamine]copper(II)} dichloride dihydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                66.625(6)
_cell_angle_beta                 69.332(6)
_cell_angle_gamma                73.642(6)
_cell_formula_units_Z            1
_cell_length_a                   8.5418(6)
_cell_length_b                   11.1878(8)
_cell_length_c                   11.6189(7)
_cell_measurement_reflns_used    5565
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.31
_cell_measurement_theta_min      3.0
_cell_volume                     940.57(12)
_computing_cell_refinement
;
CrysAlisRED, Oxford Diffraction, 2003)
;
_computing_data_collection
;
CrysAlisCCD (Oxford Diffraction, 2003)
;
_computing_data_reduction
;
CrysAlisRED
;
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur CCD'
_diffrn_measurement_method       \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  0.0619
_diffrn_reflns_av_sigmaI/netI    0.0408
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15083
_diffrn_reflns_theta_full        27.97
_diffrn_reflns_theta_max         27.97
_diffrn_reflns_theta_min         3.00
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.462
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Parallelepiped
_exptl_crystal_F_000             446
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.718
_refine_diff_density_min         -0.665
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     231
_refine_ls_number_reflns         4526
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0377
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0617P)^2^+0.1229P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1040
_refine_ls_wR_factor_ref         0.1089
_reflns_number_gt                3849
_reflns_number_total             4526
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn6128.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'None' changed to
'none' 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 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'None' changed to
'none' 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 
;
_cod_original_cell_volume        940.57(11)
_cod_database_code               2203422
_cod_database_fobs_code          2203422