<i>mer</i>-(3,5-Dichloro-2-oxidobenzaldehyde thiosemicarbazonato-κ^3^<i>S</i>,<i>N</i>^1^,<i>O</i>)(methanol-κ<i>O</i>)(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')nickel(II)
Gao, J. Y.; Liu, Z.; Wang, Y.; Acta Crystallographica Section E 65 (2009) m523–m524; doi:10.1107/S1600536809013208

data_2221738
_publ_section_title
;<i>mer</i>-(3,5-Dichloro-2-oxidobenzaldehyde
 thiosemicarbazonato-\k^3^<i>S</i>,<i>N</i>^1^,<i>O</i>)(methanol-\k<i>O</i>)(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')nickel(II)
;
_journal_coeditor_code           IM2109
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m523
_journal_page_last               m524
_journal_paper_doi               10.1107/S1600536809013208
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac
'[Ni (C8 H5 Cl2 N3 O S) (C12 H8 N2) (C H4 O)]'
_chemical_formula_sum            'C21 H17 Cl2 N5 Ni O2 S'
_chemical_formula_weight         533.07
_chemical_name_systematic
;
<i>mer</i>-(3,5-Dichloro-2-oxidobenzaldehyde
thiosemicarbazonato-\k^3^<i>S</i>,<i>N</i>^1^,<i>O</i>)(methanol-
\k<i>O</i>)(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')nickel(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.9180(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.0580(10)
_cell_length_b                   12.9460(10)
_cell_length_c                   14.973(2)
_cell_measurement_reflns_used    3309
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.344
_cell_measurement_theta_min      3.558
_cell_volume                     2247.7(4)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_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      298(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0401
_diffrn_reflns_av_sigmaI/netI    0.0474
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10910
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    1.223
_exptl_absorpt_correction_T_max  0.8572
_exptl_absorpt_correction_T_min  0.7104
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.635
_refine_diff_density_min         -0.371
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         3951
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_gt           0.0403
_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^)+(0.0487P)^2^+1.8417P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0956
_refine_ls_wR_factor_ref         0.1185
_reflns_number_gt                2708
_reflns_number_total             3951
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            im2109.cif
_cod_data_source_block           I
_cod_depositor_comments
;
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_cell_volume        2247.6(4)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2221738
_cod_database_fobs_code          2221738