Phenanthroline complexes of zinc and calcium carbamates
Reck, Günter; Becker, Roland; Acta Crystallographica Section C 60 (2004) m134–m136; doi:10.1107/S0108270104001441

data_2013825
_publ_section_title
;
 Phenanthroline complexes of zinc and calcium carbamates
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m134
_journal_page_last               m136
_journal_paper_doi               10.1107/S0108270104001441
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Zn (C9 H18 N S2)2 (C12 H8 N2)] , 0.5C2 H6 O'
_chemical_formula_moiety         'C30 H44 N4 S4 Zn , 0.5C2 H6 O'
_chemical_formula_sum            'C31 H47 N4 O0.5 S4 Zn'
_chemical_formula_weight         677.34
_chemical_name_systematic
;
Bis(N,N-di-n-butyldithiocarbamato-\k^2^S,S')(1,10-phenanthroline-
\k^2^N,N')zinc(II) ethanol hemisolvate
;
_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                103.710(10)
_cell_angle_beta                 102.78(2)
_cell_angle_gamma                108.37(2)
_cell_formula_units_Z            2
_cell_length_a                   10.006(4)
_cell_length_b                   13.347(2)
_cell_length_c                   15.531(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      12
_cell_volume                     1811.2(9)
_computing_cell_refinement       'CAD-4 Operations Manual'
_computing_data_collection       'CAD-4 Operations Manual (Enraf-Nonius, 1977)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'SHELXTL-NT (Sheldrick, 1999)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       2\q/\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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0118
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6383
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.70
_diffrn_standards_decay_%        0.4
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.935
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             718
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.793
_refine_diff_density_min         -0.281
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.210
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         6383
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.209
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0434
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.1P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1464
_refine_ls_wR_factor_ref         0.1492
_reflns_number_gt                5232
_reflns_number_total             6383
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            na1638.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Marking attached hydrogens atoms.

 Antanas Vaitkus,
 2017-11-25

 Marking atoms 'O1E', 'C1E', 'H45', 'H46', 'C2E', 'H47', 'H48', 'H49' as
 belonging to disorder group '-1' to denote their disorder around special
 position.

 Antanas Vaitkus,
 2017-11-25

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 
;
_cod_original_cell_volume        1811.2(8)
_cod_original_formula_sum        'C31 H47 N4 O0.50 S4 Zn'
_cod_database_code               2013825
_cod_database_fobs_code          2013825