[Bis(3,5-dimethylpyrazol-1-yl)methane]{<i>N</i>-[1-(2-oxidophenyl)ethylidene]-<small>DL</small>-alaninato}copper(II) monohydrate
Zhao, Gan-Qing; Xue, Ling-Wei; Hao, Cheng-Jun; Chen, Li-Hua; Wu, Hua-Tao; Acta Crystallographica Section E 64 (2008) m1553–; doi:10.1107/S1600536808037264

data_2220089
_publ_section_title
;[Bis(3,5-dimethylpyrazol-1-yl)methane]{<i>N</i>-[1-(2-oxidophenyl)ethylidene]-<small>DL</small>-alaninato}copper(II)
 monohydrate
;
_journal_coeditor_code           BQ2096
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1553
_journal_paper_doi               10.1107/S1600536808037264
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cu (C11 H11 N O3) (C11 H16 N4)], H2 O1'
_chemical_formula_moiety         'C22 H27 Cu N5 O3, H2 O'
_chemical_formula_sum            'C22 H29 Cu N5 O4'
_chemical_formula_weight         491.04
_chemical_name_systematic
;[Bis(3,5-dimethylpyrazol-1-yl)methane]{<i>N</i>-[1-(2-
oxidophenyl)ethylidene]-DL-alaninato}copper(II) monohydrate
;
_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                 102.315(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.365(3)
_cell_length_b                   7.8602(15)
_cell_length_c                   23.404(4)
_cell_measurement_reflns_used    3344
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.86
_cell_measurement_theta_min      2.61
_cell_volume                     2402.1(8)
_computing_cell_refinement       'SMART (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_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      293(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  0.0543
_diffrn_reflns_av_sigmaI/netI    0.0673
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            14432
_diffrn_reflns_theta_full        27.63
_diffrn_reflns_theta_max         27.63
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    0.946
_exptl_absorpt_correction_T_max  0.8334
_exptl_absorpt_correction_T_min  0.7271
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1028
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.787
_refine_diff_density_min         -0.533
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     296
_refine_ls_number_reflns         5500
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0822
_refine_ls_R_factor_gt           0.0517
_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^)+(0.0715P)^2^+0.4661P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1326
_refine_ls_wR_factor_ref         0.1501
_reflns_number_gt                3724
_reflns_number_total             5500
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bq2096.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-08-07

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_sg_symbol_H-M      'P 21/c'
_cod_database_code               2220089
_cod_database_fobs_code          2220089