Thermochromism and Structure of Piperazinium Tetrachlorocuprate(II) Complexes
Mark J. Riley; Debora Neill; Paul V. Bernhardt; Karl A. Byriel; Colin H. L. Kennard; Inorganic Chemistry 37 (1998) 3635–3639; doi:10.1021/ic971612w

data_4322892
_publ_section_title
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 Thermochromism and Structure of Piperazinium Tetrachlorocuprate(II)
 Complexes
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3635
_journal_page_last               3639
_journal_paper_doi               10.1021/ic971612w
_journal_volume                  37
_journal_year                    1998
_chemical_formula_sum            'C4 H16 Cl4 Cu N2 O2'
_chemical_formula_weight         329.53
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 111.900(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.538(3)
_cell_length_b                   7.4312(5)
_cell_length_c                   17.281(4)
_cell_measurement_temperature    293(2)
_cell_volume                     1255.6(5)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_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  0.0447
_diffrn_reflns_av_sigmaI/netI    0.0137
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            1177
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.54
_exptl_absorpt_coefficient_mu    2.565
_exptl_crystal_density_diffrn    1.743
_exptl_crystal_F_000             668
_refine_diff_density_max         0.439
_refine_diff_density_min         -0.284
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       0.0639(23)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.138
_refine_ls_goodness_of_fit_obs   1.157
_refine_ls_matrix_type           full
_refine_ls_number_parameters     93
_refine_ls_number_reflns         1112
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.138
_refine_ls_restrained_S_obs      1.157
_refine_ls_R_factor_all          0.0260
_refine_ls_R_factor_obs          0.0246
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0399P)^2^+0.8957P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0636
_refine_ls_wR_factor_obs         0.0627
_reflns_number_observed          1050
_reflns_number_total             1112
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic971612w_2.cif
_cod_data_source_block           974mar2
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0399P)^2^+0.8957P] 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^)+(0.0399P)^2^+0.8957P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               4322892