Crystal structure of perchlorate hexakis-(ethylenethiourea) nickel (II)
N.N.Golovnev; A.D. Vasiliev; M.S. Molokeev; I.I. Golovneva; Izv.Vyssh.Uchebn.Zaved.,Khim.Khim.Tek.(Russ.)(Bull.Colleg.,Chem.,Chem.Technol.) 48 (2005) 134–136; doi:

data_1529414
_publ_section_title
;
 Crystal structure of perchlorate hexakis-(ethylenethiourea) nickel (II)
;
_journal_issue                   8
_journal_name_full
'Izv.Vyssh.Uchebn.Zaved.,Khim.Khim.Tek.(Russ.)(Bull.Colleg.,Chem.,Chem.Technol.) '
_journal_page_first              134
_journal_page_last               136
_journal_volume                  48
_journal_year                    2005
_chemical_formula_sum            'C9 H18 Cl N6 Ni0.5 O4 S3'
_chemical_formula_weight         435.28
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 95.394(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.8691(5)
_cell_length_b                   25.946(2)
_cell_length_c                   8.2833(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1683.73(18)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_radiation_wavelength     1.54059
_diffrn_reflns_av_R_equivalents  0.0188
_diffrn_reflns_av_unetI/netI     0.0188
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2624
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         59.999
_diffrn_reflns_theta_min         3.404
_exptl_absorpt_coefficient_mu    6.320
_exptl_crystal_density_diffrn    1.717
_exptl_crystal_F_000             900
_refine_diff_density_max         2.310
_refine_diff_density_min         -0.746
_refine_diff_density_rms         0.135
_refine_ls_extinction_coef       0.0062(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.479
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         2440
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.479
_refine_ls_R_factor_all          0.0766
_refine_ls_R_factor_gt           0.0699
_refine_ls_shift/su_max          0.188
_refine_ls_shift/su_mean         0.014
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0882P)^2^+3.5985P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2032
_refine_ls_wR_factor_ref         0.2084
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2173
_reflns_number_total             2440
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            C9H18ClN6Ni0p50O4S3.cif
_cod_data_source_block           a
_cod_original_formula_sum        'C9 H18 Cl N6 Ni0.50 O4 S3'
_cod_database_code               1529414
_cod_database_fobs_code          1529414
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              62133
_shelx_hkl_checksum              14788