[Co(phen)(thiourea)(H~2~ O)Cl~2~]^.^thiourea (phen is 1,10-phenanthroline)
Suescun, Leopoldo; Mariezcurrena, Raúl A.; Mombrú, Alvaro W.; Acta Crystallographica Section C 55 (1999) 2065–2068; doi:10.1107/S0108270199011993

data_2009356
_publ_section_title
;
 [Co(phen)(thiourea)(H~2~ O)Cl~2~]^.^thiourea (phen is
 1,10-phenanthroline)
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2065
_journal_page_last               2068
_journal_paper_doi               10.1107/S0108270199011993
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac
'[CoCl2 (CH4 N2 S)(C12 H8 N2 )(H2 O)], CH4 N2 S'
_chemical_formula_moiety         'C13 H14 Cl2 Co N4 O S, C H4 N2 S'
_chemical_formula_sum            'C14 H18 Cl2 Co N6 O S2'
_chemical_formula_weight         480.29
_chemical_name_systematic
;
cis-dichloro(1,10-phenanthroline)tiourea-acuo-cobalt(II):tiourea
;
_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-97
_cell_angle_alpha                92.932(14)
_cell_angle_beta                 90.434(17)
_cell_angle_gamma                85.99(2)
_cell_formula_units_Z            2
_cell_length_a                   9.719(3)
_cell_length_b                   11.682(3)
_cell_length_c                   8.7504(13)
_cell_measurement_reflns_used    6
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.67
_cell_measurement_theta_min      18.62
_cell_volume                     989.8(4)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software '
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
 1993)
;
_computing_data_reduction        'MSC/AFC Diffractometer Control Software '
_computing_molecular_graphics    'ZORTEP (Zsolnai, 1995)'
_computing_publication_material  'PLATON98 (Spek, 1990)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku AFC-7S'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_sigmaI/netI    0.0362
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4814
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.10
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.364
_exptl_absorpt_correction_T_max  0.8215
_exptl_absorpt_correction_T_min  0.6850
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;(MSC/AFC Diffractometer Control Software; Molecular Structure Corporation,
 1993)
;
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             490
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.869
_refine_diff_density_min         -0.513
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         4544
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0409
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0848P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1223
_reflns_number_gt                3379
_reflns_number_total             4544
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sx1094.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0848P)^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^)+(0.0848P)^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               2009356