Aqua(2,2'-bi-1<i>H</i>-imidazole)chlorocopper(II) chloro(iminodiacetato)copper(II) monohydrate
Gao, Xiao-Li; Wei, Yi-Bin; Li, Yan-Ping; Yang, Pin; Acta Crystallographica Section C 61 (2005) m10–m12; doi:10.1107/S0108270104028732

data_2014712
_publ_section_title
;
 Aqua(2,2'-bi-1<i>H</i>-imidazole)chlorocopper(II)
 chloro(iminodiacetato)copper(II) monohydrate
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m10
_journal_page_last               m12
_journal_paper_doi               10.1107/S0108270104028732
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac
'[Cu Cl (C6 H6 N4) (H2 O)] [Cu (C4 H5 N O4) Cl], H2 O'
_chemical_formula_moiety
'C6 H8 Cl Cu N4 O +, C4 H5 Cl Cu N O4 -, H2 O'
_chemical_formula_sum            'C10 H15 Cl2 Cu2 N5 O6'
_chemical_formula_weight         499.25
_chemical_name_systematic
;
Aquachloro(2,2'-bi-1H-imidazole)copper(II)
chloro(iminodiacetato)copper(II)  monohydrate
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.272(3)
_cell_angle_beta                 101.316(3)
_cell_angle_gamma                103.116(4)
_cell_formula_units_Z            2
_cell_length_a                   6.7053(18)
_cell_length_b                   8.823(2)
_cell_length_c                   14.547(4)
_cell_measurement_reflns_used    1069
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27
_cell_measurement_theta_min      2.376
_cell_volume                     820.8(4)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL/<i>PC</i> (Sheldrick, 1999)'
_computing_publication_material  SHELXTL/<i>PC</i>
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1999)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1999)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'SMART 1K 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  0.0175
_diffrn_reflns_av_sigmaI/netI    0.0449
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3388
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.43
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_exptl_absorpt_coefficient_mu    2.957
_exptl_absorpt_correction_T_max  0.7564
_exptl_absorpt_correction_T_min  0.3843
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.020
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             500
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.540
_refine_diff_density_min         -0.537
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         2826
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0398
_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^)+(0.0483P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0950
_refine_ls_wR_factor_ref         0.0995
_reflns_number_gt                2279
_reflns_number_total             2826
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob1205.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.

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.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2014712
_cod_database_fobs_code          2014712