<i>catena</i>-Poly[[[(triphenylphosphane)copper(I)]-di-μ-iodido-[(triphenylphosphane)copper(I)]-μ-[3,6-bis(4-pyridyl)-1,2,4,5-tetrazine]] acetonitrile disolvate]
Zhang, Jinfang; Acta Crystallographica Section E 66 (2010) m1480–; doi:10.1107/S1600536810042807

data_2228199
_publ_section_title
;
 <i>catena</i>-Poly[[[(triphenylphosphane)copper(I)]-di-\m-iodido-[(triphenylphosphane)copper(I)]-\m-[3,6-bis(4-pyridyl)-1,2,4,5-tetrazine]]
 acetonitrile disolvate]
;
_journal_coeditor_code           ZS2071
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1480
_journal_paper_doi               10.1107/S1600536810042807
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cu2 I2 (C12 H8 N6) (C18 H15 P)2], 2C2 H3 N'
_chemical_formula_moiety         'C48 H38 Cu2 I2 N6 P2, 2(C2 H3 N)'
_chemical_formula_sum            'C52 H44 Cu2 I2 N8 P2'
_chemical_formula_weight         1223.80
_chemical_name_systematic
;
<i>catena</i>-Poly[[[(triphenylphosphane)copper(I)]-di-\m-iodido-
[(triphenylphosphane)copper(I)]-\m-[3,6-bis(4-pyridyl)-1,2,4,5-tetrazine]]
acetonitrile disolvate]
;
_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           'SHELXTL (Sheldrick, 2008)'
_cell_angle_alpha                90.00
_cell_angle_beta                 101.41(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.344(3)
_cell_length_b                   11.675(2)
_cell_length_c                   18.521(4)
_cell_measurement_reflns_used    10225
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.0920
_cell_measurement_theta_min      2.8426
_cell_volume                     2616.4(10)
_computing_cell_refinement       'CrystalClear (Rigaku, 2007)'
_computing_data_collection       'CrystalClear (Rigaku, 2007)'
_computing_data_reduction        'CrystalClear (Rigaku, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXSL97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Rigaku Saturn724'
_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  0.0302
_diffrn_reflns_av_sigmaI/netI    0.0430
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12271
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         2.84
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.096
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7789
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2007)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1212
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.491
_refine_diff_density_min         -0.470
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         5042
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0404
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0303P)^2^+0.5456P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0732
_refine_ls_wR_factor_ref         0.0787
_reflns_number_gt                4233
_reflns_number_total             5042
_reflns_threshold_expression     I>2s\(I)
_cod_data_source_file            zs2071.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2228199
_cod_database_fobs_code          2228199