Aqua(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')(<small>DL</small>-threoninato-κ^2^<i>N</i>,<i>O</i>^1^)copper(II) chloride dihydrate
Tan, Yi-Han; Teoh, Siang-Guan; Sek, Kei-Lin; Loh, Wan-Sin; Fun, Hoong-Kun; Acta Crystallographica Section E 66 (2010) m595–m596; doi:10.1107/S1600536810015278

data_2225921
_publ_section_title
;
 Aqua(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')(<small>DL</small>-threoninato-\k^2^<i>N</i>,<i>O</i>^1^)copper(II)
 chloride dihydrate
;
_journal_coeditor_code           LH5025
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m595
_journal_page_last               m596
_journal_paper_doi               10.1107/S1600536810015278
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac
'[Cu (C4 H8 N O3) (C12 H8 N2) (H2 O)] Cl, 2H2 O'
_chemical_formula_moiety         'C16 H18 Cu N3 O4 +, Cl -, 2(H2 O)'
_chemical_formula_sum            'C16 H22 Cl Cu N3 O6'
_chemical_formula_weight         451.36
_chemical_name_systematic
;
Aqua(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')(DL-threoninato-
\k^2^<i>N</i>,<i>O</i>^1^)copper(II) chloride 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                65.6640(10)
_cell_angle_beta                 78.0790(10)
_cell_angle_gamma                81.3450(10)
_cell_formula_units_Z            2
_cell_length_a                   7.19720(10)
_cell_length_b                   11.9785(2)
_cell_length_c                   12.2915(2)
_cell_measurement_reflns_used    9968
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      32.74
_cell_measurement_theta_min      2.90
_cell_volume                     942.15(3)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type
;
Bruker APEXII DUO CCD area-detector diffractometer
;
_diffrn_measurement_method       '\f and \w 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  0.0282
_diffrn_reflns_av_sigmaI/netI    0.0323
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            29845
_diffrn_reflns_theta_full        34.74
_diffrn_reflns_theta_max         34.74
_diffrn_reflns_theta_min         1.84
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.339
_exptl_absorpt_correction_T_max  0.9109
_exptl_absorpt_correction_T_min  0.6558
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2009)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             466
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.470
_refine_diff_density_min         -0.414
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         8056
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0355
_refine_ls_shift/su_max_lt       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^)+(0.0404P)^2^+0.1542P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0835
_refine_ls_wR_factor_ref         0.0923
_reflns_number_gt                5995
_reflns_number_total             8056
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5025.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 
;
_cod_database_code               2225921
_cod_database_fobs_code          2225921