<i>catena</i>-Poly[[bis(nicotinamide-κ<i>N</i>^1^)copper(I)]-μ-thiocyanato-κ^2^<i>N</i>:<i>S</i>]
Jeß, Inke; Acta Crystallographica Section C 58 (2002) m190–m192; doi:10.1107/S0108270102001592

data_2012585
_publ_section_title
<i>catena</i>-Poly[[bis(nicotinamide-\k<i>N</i>^1^)copper(I)]-\m-thiocyanato-\k^2^<i>N</i>:<i>S</i>]
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m190
_journal_page_last               m192
_journal_paper_doi               10.1107/S0108270102001592
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Cu (C6 H6 N2 O)2 (C N S)]'
_chemical_formula_moiety         'C13 H12 Cu N5 O2 S'
_chemical_formula_sum            'C13 H12 Cu N5 O2 S'
_chemical_formula_weight         365.88
_chemical_name_common
;
poly[(\m~2~-thiocyanato-N,S)-bis(nicotinamide-N)copper(I)
;
_chemical_name_systematic
;
catena-Poly[[bis(nicotinamide-\kN^1^)copper(I)]-\m-thiocyanato-\k^2^N:S]
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.9304(4)
_cell_length_b                   21.3533(12)
_cell_length_c                   7.5895(3)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      3
_cell_volume                     1447.27(12)
_computing_cell_refinement       IPDS
_computing_data_collection       'IPDS (Stoe & Cie, 1998)'
_computing_data_reduction        IPDS
_computing_molecular_graphics    'XP in SHELXTL (Bruker AXS, 1997)'
_computing_publication_material  'CIFTAB in SHELXL97'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .992
_diffrn_measured_fraction_theta_max .992
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       '\f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .044
_diffrn_reflns_av_sigmaI/netI    .022
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            11282
_diffrn_reflns_theta_full        25.98
_diffrn_reflns_theta_max         25.98
_diffrn_reflns_theta_min         1.91
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.667
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.679
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             744
_exptl_crystal_size_max          .12
_exptl_crystal_size_mid          .09
_exptl_crystal_size_min          .05
_refine_diff_density_max         .30
_refine_diff_density_min         -.43
_refine_ls_extinction_coef       .0084(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     107
_refine_ls_number_reflns         1446
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          .042
_refine_ls_R_factor_gt           .030
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0398P)^2^+0.7777P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .073
_refine_ls_wR_factor_ref         .078
_reflns_number_gt                1172
_reflns_number_total             1446
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ln1135.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      Pnma
_cod_database_code               2012585
_cod_database_fobs_code          2012585