Bis(3,5-dimethylpyrazole)[<i>N</i>-salicylidene-β-alaninato(2–)]copper(II) dihydrate
Xie, Ji-Min; Zhao, Gan-Qing; Lu, Xiao-Jing; Lü, Xiao-Meng; Song, Yuan-Zhi; Acta Crystallographica Section E 64 (2008) m243–m244; doi:10.1107/S1600536807067220

data_2217383
_publ_section_title
;
 Bis(3,5-dimethylpyrazole)[<i>N</i>-salicylidene-\b-alaninato(2--)]copper(II)
 dihydrate
;
_journal_coeditor_code           ZL2042
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m243
_journal_page_last               m244
_journal_paper_doi               10.1107/S1600536807067220
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cu (C10 H10 N O3) (C5 H8 N2)2] , 2H2 O'
_chemical_formula_moiety         'C20 H25 Cu N5 O3 , 2H2 O'
_chemical_formula_sum            'C20 H29 Cu N5 O5'
_chemical_formula_weight         483.02
_chemical_name_systematic
;Bis(3,5-dimethylpyrazole)[N-salicylidene-\b-alaninato(2-)]copper(II)
 dihydrate
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 91.493(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.619(4)
_cell_length_b                   8.2103(15)
_cell_length_c                   13.890(3)
_cell_measurement_reflns_used    5668
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.69
_cell_volume                     2236.6(8)
_computing_cell_refinement       'SMART (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2000)'
_computing_publication_material  'SHELXTL (Sheldrick, 2000)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0197
_diffrn_reflns_av_sigmaI/netI    0.0223
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11230
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.69
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.017
_exptl_absorpt_correction_T_max  0.9051
_exptl_absorpt_correction_T_min  0.6864
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1012
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.236
_refine_diff_density_min         -0.301
_refine_ls_extinction_coef       0.0056(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         3965
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0276
_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^)+(0.0352P)^2^+1.1315P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0721
_refine_ls_wR_factor_ref         0.0752
_reflns_number_gt                3446
_reflns_number_total             3965
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zl2042.cif
_cod_data_source_block           I
_cod_original_cell_volume        2236.7(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2217383
_cod_database_fobs_code          2217383