Di-μ-chlorido-bis{aqua[5-ethyl-2-(5-isopropyl-5-methyl-4-oxo-4,5-dihydro-1<i>H</i>-imidazol-2-yl)nicotinato]copper(II)}
Zhao, Yan; Qian, Kun; Tu, Yong-Gang; Li, Jian-Ke; Liu, Wei; Acta Crystallographica Section E 63 (2007) m1972–m1973; doi:10.1107/S1600536807029819

data_2214326
_publ_section_title
Di-\m-chlorido-bis{aqua[5-ethyl-2-(5-isopropyl-5-methyl-4-oxo-4,5-dihydro-1<i>H</i>-imidazol-2-yl)nicotinato]copper(II)}
_journal_coeditor_code           LH2432
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1972
_journal_page_last               m1973
_journal_paper_doi               10.1107/S1600536807029819
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu2 (C15 H18 N3 O3)2 (H2 O)2 Cl2]'
_chemical_formula_moiety         'C30 H40 Cl2 Cu2 N6 O8'
_chemical_formula_sum            'C30 H40 Cl2 Cu2 N6 O8'
_chemical_formula_weight         810.68
_chemical_name_systematic
;
Di-\m-chloro-bis{aqua[5-ethyl-2-(5-isopropyl-5-methyl-4-oxo-4,5-dihydro-
1H-imidazol-2-yl)nicotinato]copper(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                 97.012(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.960(2)
_cell_length_b                   13.2235(19)
_cell_length_c                   10.4526(16)
_cell_measurement_reflns_used    2342
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      22.5
_cell_measurement_theta_min      2.3
_cell_volume                     1777.9(5)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'DIAMOND (Brandenburg & Berndt (2005)'
_computing_publication_material  'SHELXTL (Bruker, 1998)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART CCD'
_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  0.0472
_diffrn_reflns_av_sigmaI/netI    0.0691
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9418
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.21
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.402
_exptl_absorpt_correction_T_max  0.6949
_exptl_absorpt_correction_T_min  0.6471
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             836
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.595
_refine_diff_density_min         -0.281
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         3487
_refine_ls_number_restraints     177
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0853
_refine_ls_R_factor_gt           0.0494
_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^)+(0.0218P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0801
_refine_ls_wR_factor_ref         0.0877
_reflns_number_gt                2260
_reflns_number_total             3487
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2432.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_cell_volume        1778.0(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2214326
_cod_database_fobs_code          2214326