Di-μ-chloro-bis[aqua(caffeine)chlorocopper(II)]
Zhi-Min Jin; Wen-Jie Feng; Li Li; Xin-Ju Ma; Dong-Shun Dun; Acta Crystallographica Section E 61 (2005) m2631–m2633; doi:10.1107/S1600536805037104

data_2207524
_publ_section_title
;
 Di-\m-chloro-bis[aqua(caffeine)chlorocopper(II)]
;
_journal_coeditor_code           DN6277
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2631
_journal_page_last               m2633
_journal_paper_doi               10.1107/S1600536805037104
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Cu2 Cl4 (C8 H10 N3 O2)2 (H2 O)2]'
_chemical_formula_moiety         'C16 H24 Cl4 Cu2 N8 O6'
_chemical_formula_sum            'C16 H24 Cl4 Cu2 N8 O6'
_chemical_formula_weight         693.33
_chemical_name_common
;
Di-\m-chloro-bis[aqua(caffeine)chlorocopper(II)]
;
_chemical_name_systematic
;
Di-\m-chloro-bis[aquachloro(3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-
dione)copper(II)]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.64(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.761(2)
_cell_length_b                   12.891(3)
_cell_length_c                   10.901(2)
_cell_measurement_reflns_used    34
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      14.31
_cell_measurement_theta_min      6.10
_cell_volume                     1283.6(5)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_data_reduction        SHELXTL
_computing_molecular_graphics
;
ORTEPIII (Burnett & Johnson, 1996), ORTEP-3 for Windows (Farrugia,
1997) and
PLATON (Spek, 2003)
;
_computing_publication_material  'SHELXTL (Bruker, 1998)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_av_sigmaI/netI    0.0617
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2763
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.41
_diffrn_standards_decay_%        0.49
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.123
_exptl_absorpt_correction_T_max  0.536
_exptl_absorpt_correction_T_min  0.504
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.794
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             700
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.296
_refine_diff_density_min         -0.332
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.803
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2392
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.802
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0297
_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^)+(0.0292P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0572
_refine_ls_wR_factor_ref         0.0601
_reflns_number_gt                1569
_reflns_number_total             2393
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn6277.cif
_cod_data_source_block           I
_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 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2207524
_cod_database_fobs_code          2207524