Bis[chlorobis(1,10-phenanthroline-<i>N</i>,<i>N</i>')(thiourea-<i>S</i>)nickel(II)] chloride nitrate diethanol solvate
Leopoldo Suescun; Alvaro W. Mombrú; Raúl A. Mariezcurrena; Helena Pardo; Silvia Russi; Ricardo Baggio; Acta Crystallographica Section C 56 (2000) 179–181; doi:10.1107/S0108270199014833

data_2010685
_publ_section_title
;Bis[chlorobis(1,10-phenanthroline-<i>N</i>,<i>N</i>')(thiourea-<i>S</i>)nickel(II)]
 chloride nitrate diethanol solvate
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              179
_journal_page_last               181
_journal_paper_doi               10.1107/S0108270199014833
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac
'[Ni (C H4 N2 S) (C12 H8 N2)2 Cl]2 , Cl- , N O3- , 2C2 H6 O'
_chemical_formula_moiety
'C50 H40 Cl2 N12 Ni2 S2 , Cl- , N O3- , 2C2 H6 O'
_chemical_formula_sum            'C54 H52 Cl3 N13 Ni2 O5 S2'
_chemical_formula_weight         1250.98
_chemical_name_systematic
;Bis[chlorobis(1,10-phenanthroline-N,N')(thiourea-S)nickel(II)]chloride
 nitrate
diethanol solvate
;
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.813(4)
_cell_length_b                   29.024(6)
_cell_length_c                   17.113(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.93
_cell_measurement_theta_min      19.28
_cell_volume                     11331(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 .999
_diffrn_measured_fraction_theta_max .999
_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     .71069
_diffrn_reflns_av_R_equivalents  .066
_diffrn_reflns_av_sigmaI/netI    .039
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3588
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.27
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .940
_exptl_absorpt_correction_T_max  .834
_exptl_absorpt_correction_T_min  .747
_exptl_absorpt_correction_type   \y-scan
_exptl_absorpt_process_details
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
 1993)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       octahedral
_exptl_crystal_F_000             5168
_exptl_crystal_size_max          .33
_exptl_crystal_size_mid          .24
_exptl_crystal_size_min          .20
_refine_diff_density_max         2.289
_refine_diff_density_min         -1.073
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   .01(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     357
_refine_ls_number_reflns         3571
_refine_ls_number_restraints     85
_refine_ls_restrained_S_all      1.136
_refine_ls_R_factor_all          .078
_refine_ls_R_factor_gt           .066
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.1559P)^2^+21.2516P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .209
_reflns_number_gt                3013
_reflns_number_total             3571
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sx1095.cif
_cod_data_source_block           I
_cod_database_code               2010685