A coordination polymer with conformationally distinct layers: poly[(μ-1,3-di-4-pyridylpropane-κ^2^<i>N</i>:<i>N</i>')bis(μ~3~-thiocyanato-κ^3^<i>N</i>,<i>S</i>:<i>S</i>)dicopper(I)]
Trovitch, Ryan J.; Rarig, Randy S.; Zubieta, Jon A.; LaDuca, Robert L.; Acta Crystallographica Section E 63 (2007) m339–m341; doi:10.1107/S1600536806055395

data_2212303
_publ_section_title
;A coordination polymer with conformationally distinct layers:
 poly[(\m-1,3-di-4-pyridylpropane-\k^2^<i>N</i>:<i>N</i>')bis(\m~3~-thiocyanato-\k^3^<i>N</i>,<i>S</i>:<i>S</i>)dicopper(I)]
;
_journal_coeditor_code           NG2187
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m339
_journal_page_last               m341
_journal_paper_doi               10.1107/S1600536806055395
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu2 (S C N)2 (C13 H14 N2)]'
_chemical_formula_moiety         'C30 H28 Cu4 N8 S4'
_chemical_formula_sum            'C30 H28 Cu4 N8 S4'
_chemical_formula_weight         883.00
_chemical_name_systematic
;
poly[(\m-1,3-di-4-pyridylpropane-\k^2^N:N')bis(\m~3~-thiocyanato-
\k^3^N,S:S)dicopper(I)]
;
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 123.95(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.296(5)
_cell_length_b                   5.7045(11)
_cell_length_c                   30.675(6)
_cell_measurement_reflns_used    21991
_cell_measurement_temperature    94(2)
_cell_measurement_theta_max      28.32
_cell_measurement_theta_min      1.34
_cell_volume                     3381.5(17)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2003)'
_computing_molecular_graphics    'CrystalMaker (CrystalMaker, 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 area-detector'
_diffrn_measurement_method       \w
_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  0.0890
_diffrn_reflns_av_sigmaI/netI    0.1275
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            21991
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.34
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.764
_exptl_absorpt_correction_T_max  0.575
_exptl_absorpt_correction_T_min  0.465
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.734
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1776
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.699
_refine_diff_density_min         -0.656
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         8273
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.1259
_refine_ls_R_factor_gt           0.0561
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0481P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0981
_refine_ls_wR_factor_ref         0.1268
_reflns_number_gt                4812
_reflns_number_total             8273
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng2187.cif
_cod_data_source_block           I
_cod_original_cell_volume        3381.4(17)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               2212303
_cod_database_fobs_code          2212303