Bis[3-chloro-6-(3,5-dimethyl-1<i>H</i>-pyrazol-1-yl)picolinato]cadmium(II) tetrahydrate
Kai Zhao; Xian-Hong Yin; Yu Feng; Jie Zhu; Acta Crystallographica Section E 63 (2007) m3023–m3023; doi:10.1107/S1600536807055857

data_2216533
_publ_section_title
;
 Bis[3-chloro-6-(3,5-dimethyl-1<i>H</i>-pyrazol-1-yl)picolinato]cadmium(II)
 tetrahydrate
;
_journal_coeditor_code           HG2342
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3023
_journal_page_last               m3023
_journal_paper_doi               10.1107/S1600536807055857
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cd (C11 H9 Cl N3 O2)2], 4H2 O'
_chemical_formula_moiety         'C22 H18 Cd Cl2 N6 O4, 4(H2 O)'
_chemical_formula_sum            'C22 H26 Cd Cl2 N6 O8'
_chemical_formula_weight         685.79
_chemical_name_systematic
;
Bis[3-chloro-6-(3,5-dimethyl-1<i>H</i>-pyrazol-1-yl)picolinato]cadmium(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                114.745(3)
_cell_angle_beta                 102.249(2)
_cell_angle_gamma                96.4280(10)
_cell_formula_units_Z            2
_cell_length_a                   10.1790(10)
_cell_length_b                   11.4140(14)
_cell_length_c                   13.4240(18)
_cell_measurement_reflns_used    3835
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.624
_cell_measurement_theta_min      2.563
_cell_volume                     1348.3(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       'phi and omega scans'
_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  0.0201
_diffrn_reflns_av_sigmaI/netI    0.0381
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6989
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.74
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.065
_exptl_absorpt_correction_T_max  0.6288
_exptl_absorpt_correction_T_min  0.6126
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.689
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             692
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.48
_refine_diff_density_max         0.680
_refine_diff_density_min         -0.597
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         4645
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0368
_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^)+(0.0431P)^2^+1.4843P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0897
_refine_ls_wR_factor_ref         0.1008
_reflns_number_gt                3752
_reflns_number_total             4645
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            hg2342.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               2216533
_cod_database_fobs_code          2216533