Bis(6-chloro-2-pyridonato-<i>N</i>,<i>O</i>)(4,4'-dimethyl-2,2'-bipyridine-<i>N</i>,<i>N</i>')zinc(II) Hydrate at 150 K
Mowat, C. G.; Parsons, S.; Solan, G. A.; Winpenny, R. E. P.; Acta Crystallographica Section C 53 (1997) 282–283; doi:10.1107/S0108270196013868

data_2005986
_publ_section_title
;Bis(6-chloro-2-pyridonato-<i>N</i>,<i>O</i>)(4,4'-dimethyl-2,2'-bipyridine-<i>N</i>,<i>N</i>')zinc(II)
 Hydrate at 150 K
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              282
_journal_page_last               283
_journal_paper_doi               10.1107/S0108270196013868
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '[Zn (C12 H12 N2) (C5 H3 Cl N O)2] , H2 O'
_chemical_formula_sum            'C22 H20 Cl2 N4 O3 Zn'
_chemical_formula_weight         524.69
_chemical_name_systematic
;
4,4'-Dimethylbipyridine-bis(6-chloro-2-pyridonato)zinc hydrate
;
_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                97.39(5)
_cell_angle_beta                 99.85(5)
_cell_angle_gamma                113.16(3)
_cell_formula_units_Z            2
_cell_length_a                   8.995(6)
_cell_length_b                   9.748(7)
_cell_length_c                   14.655(11)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    150.0(2)
_cell_measurement_theta_max      16
_cell_measurement_theta_min      15
_cell_volume                     1136.5(15)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe & Cie, 1990)'
_computing_data_reduction        'XRED (Stoe & Cie, 1994)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1995)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150.0(2)
_diffrn_measurement_device
;
Stoe Stadi-4 diffractometer equipped with an Oxford Cryosystems variable
temperature device (Cosier & Glazer, 1986)
;
_diffrn_measurement_device_type
;
Stoe Stadi-4 diffractometer equipped with an Oxford Cryosystems variable
temperature device (Cosier & Glazer, 1986)
;
_diffrn_measurement_method       '\w-\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  0.0593
_diffrn_reflns_av_sigmaI/netI    0.0574
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5899
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.54
_diffrn_standards_decay_%        5
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.348
_exptl_absorpt_correction_T_max  0.714
_exptl_absorpt_correction_T_min  0.645
_exptl_absorpt_correction_type   '\y scans (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.485
_refine_diff_density_min         -0.793
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.031
_refine_ls_goodness_of_fit_obs   1.088
_refine_ls_hydrogen_treatment    'H atoms riding, U(H) = 1.2U~eq~(C)'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         4017
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.051
_refine_ls_restrained_S_obs      1.087
_refine_ls_R_factor_all          0.0691
_refine_ls_R_factor_obs          0.0443
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+( 0.0580P)^2^+0.1993P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1086
_refine_ls_wR_factor_obs         0.0962
_reflns_number_observed          3023
_reflns_number_total             4022
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            cf1147.cif
_cod_data_source_block           zn2chp
_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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w = 1/[\s^2^(Fo^2^)+(
0.0580P)^2^+0.1993P] 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^)+( 0.0580P)^2^+0.1993P] where
P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1136.5(14)
_cod_database_code               2005986