Bis[3-chloro-6-(3,5-dimethyl-1<i>H</i>-pyrazol-1-yl)picolinato-κ^3^<i>O</i>,<i>N</i>,<i>N</i>']copper(II) tetrahydrate
Zhao, Kai; Yin, Xian-Hong; Hu, Fei-Long; Lin, Cui-Wu; Zhang,Shang-Shang; Qing,Ru-Wen; Acta Crystallographica Section E 64 (2008) m284–m285; doi:10.1107/S1600536807068110

data_2217636
_publ_section_title
;Bis[3-chloro-6-(3,5-dimethyl-1<i>H</i>-pyrazol-1-yl)picolinato-\k^3^<i>O</i>,<i>N</i>,<i>N</i>']copper(II)
 tetrahydrate
;
_journal_coeditor_code           RN2033
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m284
_journal_page_last               m285
_journal_paper_doi               10.1107/S1600536807068110
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cu (C11 H9 Cl N3 O2)2], 4H2 O'
_chemical_formula_moiety         'C22 H18 Cl2 Cu N6 O4, 4(H2 O)'
_chemical_formula_sum            'C22 H26 Cl2 Cu N6 O8'
_chemical_formula_weight         636.93
_chemical_name_systematic
;Bis[3-chloro-6-(3,5-dimethyl-1H-pyrazol-1-yl)picolinato-\k^3^O,N,N']copper(II)
tetrahydrate
;
_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                92.349(2)
_cell_angle_beta                 106.090(2)
_cell_angle_gamma                114.065(3)
_cell_formula_units_Z            2
_cell_length_a                   9.6578(9)
_cell_length_b                   11.2637(14)
_cell_length_c                   14.3127(18)
_cell_measurement_reflns_used    3642
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.835
_cell_measurement_theta_min      2.391
_cell_volume                     1344.7(3)
_computing_cell_refinement       'SMART (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997b)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker SMART 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  0.0162
_diffrn_reflns_av_sigmaI/netI    0.0322
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7014
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.50
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.068
_exptl_absorpt_correction_T_max  0.6172
_exptl_absorpt_correction_T_min  0.5714
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             654
_exptl_crystal_size_max          0.59
_exptl_crystal_size_mid          0.52
_exptl_crystal_size_min          0.50
_refine_diff_density_max         0.382
_refine_diff_density_min         -0.481
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         4664
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0369
_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^)+(0.0452P)^2^+1.138P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0910
_refine_ls_wR_factor_ref         0.1013
_reflns_number_gt                3789
_reflns_number_total             4664
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rn2033.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               2217636
_cod_database_fobs_code          2217636