[6-(3,5-Dimethyl-1<i>H</i>-pyrazol-1-yl)picolinato](pyridine-2,6-dicarboxylato)copper(II) dihydrate
Hu, Fei-Long; Yin, Xian-Hong; Zhao, Kai; Feng, Yu; Lin, Cui-Wu; Acta Crystallographica Section E 64 (2008) m812–; doi:10.1107/S1600536808013731

data_2218581
_publ_section_title
;[6-(3,5-Dimethyl-1<i>H</i>-pyrazol-1-yl)picolinato](pyridine-2,6-dicarboxylato)copper(II)
 dihydrate
;
_journal_coeditor_code           ZL2096
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m812
_journal_paper_doi               10.1107/S1600536808013731
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cu (C7 H4 N O4) (C11 H10 N3 O2)], 2H2 O'
_chemical_formula_moiety         'C18 H14 Cu N4 O6, 2(H2 O)'
_chemical_formula_sum            'C18 H18 Cu N4 O8'
_chemical_formula_weight         481.90
_chemical_name_systematic
;
[6-(3,5-Dimethyl-1<i>H</i>-pyrazol-1-yl)picolinato](pyridine-2,6-
dicarboxylato)copper(II) dihydrate
;
_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                103.932(3)
_cell_angle_beta                 90.289(2)
_cell_angle_gamma                104.177(3)
_cell_formula_units_Z            2
_cell_length_a                   9.0040(10)
_cell_length_b                   9.0360(10)
_cell_length_c                   12.6760(15)
_cell_measurement_reflns_used    3268
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.788
_cell_measurement_theta_min      2.339
_cell_volume                     968.25(19)
_computing_cell_refinement       'SMART (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.0143
_diffrn_reflns_av_sigmaI/netI    0.0326
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5068
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    1.185
_exptl_absorpt_correction_T_max  0.6841
_exptl_absorpt_correction_T_min  0.6551
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             494
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.385
_refine_diff_density_min         -0.298
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         3361
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0429
_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^)+(0.0647P)^2^+0.7713P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1091
_refine_ls_wR_factor_ref         0.1129
_reflns_number_gt                2844
_reflns_number_total             3361
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zl2096.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               2218581
_cod_database_fobs_code          2218581