Bis(di-2-pyridyl-<i>N</i>-amine)(propionato-<i>O</i>)copper(II) Chloride Monohydrate
Sujittra Youngme; Kitisak Poopasit; Hoong-Kun Fun; Kandasamy Chinnakali; Ibrahim Abdul Razak; Suchada Chantrapromma; Acta Crystallographica Section C 54 (1998) 1221–1223; doi:10.1107/S0108270198003618

data_2007581
_publ_section_title
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 Bis(di-2-pyridyl-<i>N</i>-amine)(propionato-<i>O</i>)copper(II)
 Chloride Monohydrate
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1221
_journal_page_last               1223
_journal_paper_doi               10.1107/S0108270198003618
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[Cu(C10 H9 N3)2 (C3 H5 O2)] , Cl , H2 O'
_chemical_formula_moiety         'C23 H23 Cu N6 O2 1+ , Cl 1- , H2 O'
_chemical_formula_sum            'C23 H25 Cl Cu N6 O3'
_chemical_formula_weight         532.488
_chemical_name_systematic
;
Bis(di-2-pyridylamine)(propionato)copper(II) Chloride Monohydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                98.503(12)
_cell_angle_beta                 106.398(14)
_cell_angle_gamma                99.953(14)
_cell_formula_units_Z            2
_cell_length_a                   9.2751(17)
_cell_length_b                   10.3900(16)
_cell_length_c                   14.080(2)
_cell_measurement_reflns_used    41
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.580
_cell_measurement_theta_min      5.293
_cell_volume                     1254.0(4)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  'SHELXL93; PARST (Nardelli, 1995)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXTL/PC (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4 diffractometer'
_diffrn_measurement_method       '\q/2\q 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  0.0401
_diffrn_reflns_av_sigmaI/netI    0.0532
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6747
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.03
_diffrn_standards_decay_%        <3
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.013
_exptl_absorpt_correction_T_max  0.852
_exptl_absorpt_correction_T_min  0.649
_exptl_absorpt_correction_type   'empirical \y scans (Siemens, 1994)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_density_meas      ?
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             550
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.55
_refine_diff_density_min         -0.60
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.994
_refine_ls_goodness_of_fit_obs   1.121
_refine_ls_hydrogen_treatment    H-atom_treatment:_see_text
_refine_ls_matrix_type           full
_refine_ls_number_parameters     378
_refine_ls_number_reflns         5694
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.994
_refine_ls_restrained_S_obs      1.121
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_obs          .0500
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0920P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1477
_refine_ls_wR_factor_obs         .1388
_reflns_number_observed          4040
_reflns_number_total             5694
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            bm1221.cif
_cod_data_source_block           bm1221
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-08-07

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0920P)^2^] where P=(Fo^2^+2Fc^2^)/3' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w = 1/[\s^2^(Fo^2^)+(0.0920P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2007581