Dichloro{2-[2-(dimethylammonio)ethyliminomethyl]-4-nitrophenolato}zinc(II) in unsolvated and hemihydrate forms
You, Zhong-Lu; Acta Crystallographica Section C 61 (2005) m383–m385; doi:10.1107/S0108270105020767

data_2015064
_publ_section_title
;
 Dichloro{2-[2-(dimethylammonio)ethyliminomethyl]-4-nitrophenolato}zinc(II)
 in unsolvated and hemihydrate forms
;
_journal_coeditor_code           SK1856
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m383
_journal_page_last               m385
_journal_paper_doi               10.1107/S0108270105020767
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Zn Cl2 (C11 H15 N3 O3)] , 0.5H2 O'
_chemical_formula_moiety         'C11 H15 Cl2 N3 O3 Zn , 0.5H2 O'
_chemical_formula_sum            'C11 H16 Cl2 N3 O3.5 Zn'
_chemical_formula_weight         382.54
_chemical_name_systematic
;
Dichloro{2-[2-(dimethylammonio)ethyliminomethyl]-4-nitrophenolato}zinc(II)
hemihydrate
;
_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           SHELXL97
_cell_angle_alpha                66.6730(10)
_cell_angle_beta                 70.6320(10)
_cell_angle_gamma                69.1490(10)
_cell_formula_units_Z            4
_cell_length_a                   12.181(2)
_cell_length_b                   12.312(2)
_cell_length_c                   12.596(2)
_cell_measurement_reflns_used    4057
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.76
_cell_measurement_theta_min      2.25
_cell_volume                     1580.5(4)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       \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  0.0255
_diffrn_reflns_av_sigmaI/netI    0.0462
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13545
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.81
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.904
_exptl_absorpt_correction_T_max  0.7378
_exptl_absorpt_correction_T_min  0.6373
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             780
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.858
_refine_diff_density_min         -0.283
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     386
_refine_ls_number_reflns         6985
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_gt           0.0435
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0743P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1162
_refine_ls_wR_factor_ref         0.1276
_reflns_number_gt                5088
_reflns_number_total             6985
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk1856.cif
_cod_data_source_block           II
_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 
;
_cod_original_formula_sum        'C11 H16 Cl2 N3 O3.5 Zn1'
_cod_database_code               2015064
_cod_database_fobs_code          2015064