A new CuI(SCN) structural motif: synthesis of an uncharged three-dimensional co-ordination network
Blake, Alexander J.; Champness, Neil R.; Crew, Marcello; Hanton, Lyall R.; Parsons, Simon; Schröder, Martin; Journal of the Chemical Society, Dalton Transactions: Inorganic Chemistry (1972-1999)  (1998) 1533–1534; doi:10.1039/a801241e

data_4344878
_publ_section_title
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 A new CuI(SCN) structural motif: synthesis of an uncharged
 three-dimensional co-ordination network
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_journal_coden_ASTM              JCDTBI
_journal_issue                   10
_journal_name_full
;
 Journal of the Chemical Society, Dalton Transactions:
 Inorganic Chemistry (1972-1999)
;
_journal_page_first              1533
_journal_page_last               1534
_journal_paper_doi               10.1039/a801241e
_journal_year                    1998
_chemical_formula_moiety         '[Cu2(SCN)2(C4H4N2)]'
_chemical_formula_sum            'C6 H4 Cu2 N4 S2'
_chemical_formula_weight         323.33
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 113.95(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.792(2)
_cell_length_b                   13.877(4)
_cell_length_c                   6.548(2)
_cell_measurement_reflns_used    44
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      22
_cell_measurement_theta_min      20
_cell_volume                     481.0(3)
_computing_cell_refinement       'Stoe DIF4'
_computing_data_collection       'Stoe DIF4'
_computing_data_reduction        'Stoe REDU4'
_computing_molecular_graphics    SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    SHELXTL
_diffrn_ambient_temperature      220(2)
_diffrn_measurement_device
; 
Stoe Stadi-4 diffractometer with 
Oxford Cryosystems variable temperature device. 
;
_diffrn_measurement_method       Omega-theta
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0219
_diffrn_reflns_av_sigmaI/netI    0.0131
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            2048
_diffrn_reflns_theta_max         70.20
_diffrn_reflns_theta_min         6.38
_diffrn_standards_decay_%        4
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    9.195
_exptl_absorpt_correction_T_max  0.287
_exptl_absorpt_correction_T_min  0.123
_exptl_absorpt_correction_type   Psi-scans
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    2.233
_exptl_crystal_description       tablet
_exptl_crystal_F_000             316
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.555
_refine_diff_density_min         -0.890
_refine_diff_density_rms         0.124
_refine_ls_extinction_coef       0.0057(9)
_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   1.123
_refine_ls_goodness_of_fit_obs   1.131
_refine_ls_hydrogen_treatment    Riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     65
_refine_ls_number_reflns         817
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.149
_refine_ls_restrained_S_obs      1.131
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_obs          0.0442
_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^)+(0.0680P)^2^+1.6129P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1229
_refine_ls_wR_factor_obs         0.1217
_reflns_number_observed          802
_reflns_number_total             818
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            e801241.txt
_cod_data_source_block           cuthpz
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0680P)^2^+1.6129P] 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^)+(0.0680P)^2^+1.6129P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 4287 2015-11-16 14:04:37Z antanas 

The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'Geometric' was changed to
'geom'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4344878