A non-centrosymmetric one-dimensional coordination polymer: <i>catena</i>[[(4,7-phenanthrolin-4-ium-κ<i>N</i>^7^)(thiocyanato-κ<i>S</i>)copper(I)]-μ-thiocyanato-κ^2^<i>N</i>:<i>S</i>]
LaDuca, Robert L.; Schottenfeld, Jodi; Rarig, Randy S.; Zubieta, Jon A.; Acta Crystallographica Section E 63 (2007) m278–m280; doi:10.1107/S1600536806054249

data_2211895
_publ_section_title
;A non-centrosymmetric one-dimensional coordination polymer:
 <i>catena</i>[[(4,7-phenanthrolin-4-ium-\k<i>N</i>^7^)(thiocyanato-\k<i>S</i>)copper(I)]-\m-thiocyanato-\k^2^<i>N</i>:<i>S</i>]
;
_journal_coeditor_code           LH2274
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m278
_journal_page_last               m280
_journal_paper_doi               10.1107/S1600536806054249
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu (N C S)2 (C12 H9 N2)]'
_chemical_formula_moiety         'C14 H9 Cu N4 S2'
_chemical_formula_sum            'C14 H9 Cu N4 S2'
_chemical_formula_weight         360.91
_chemical_name_systematic
;
catena[[(4,7-phenanthrolin-4-ium-\kN^7^)(thiocyanato-\k<i>S</i>)copper(I)]-
\m-thiocyanato-\k^2^N:S]
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.6662(3)
_cell_length_b                   10.1801(6)
_cell_length_c                   24.2927(15)
_cell_measurement_reflns_used    9353
_cell_measurement_temperature    94(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      1.68
_cell_volume                     1401.26(14)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    'Crystal Maker (Crystal Maker, 2005)'
_computing_publication_material  SHELXS97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      94(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_av_sigmaI/netI    0.0476
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            9353
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         1.68
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.852
_exptl_absorpt_correction_T_max  .574
_exptl_absorpt_correction_T_min  .450
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.711
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.518
_refine_diff_density_min         -0.416
_refine_ls_abs_structure_details 'Flack (1983), 1346 Friedel pairs'
_refine_ls_abs_structure_Flack   0.031(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         3348
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0332
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0236P)^2^+0.6847P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0612
_refine_ls_wR_factor_ref         0.0641
_reflns_number_gt                2979
_reflns_number_total             3348
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2274.cif
_cod_data_source_block           I
_cod_database_code               2211895
_cod_database_fobs_code          2211895