Poly[[(μ~3~-2,4,6-tri-4-pyridyl-1,3,5-triazine)copper(I)] nitrate monohydrate]
Feng, Miao; Tian, Hui-Juan; Mi, Huai-Feng; Hu, Tong-Liang; Acta Crystallographica Section E 67 (2011) m515–; doi:10.1107/S1600536811011445

data_2229613
_publ_section_title
;
 Poly[[(\m~3~-2,4,6-tri-4-pyridyl-1,3,5-triazine)copper(I)] nitrate
 monohydrate]
;
_journal_coeditor_code           CV5064
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m515
_journal_paper_doi               10.1107/S1600536811011445
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cu (C18 H12 N6)] N O3, H2 O'
_chemical_formula_moiety         'C18 H12 Cu N6 +, N O3 -, H2 O'
_chemical_formula_sum            'C18 H14 Cu N7 O4'
_chemical_formula_weight         455.90
_chemical_name_systematic
;
Poly[[(\m~3~-2,4,6-tri-4-pyridyl-1,3,5-triazine)copper(I)] nitrate monohydrate]
;
_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                 107.43(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.917(2)
_cell_length_b                   8.7409(17)
_cell_length_c                   22.499(6)
_cell_measurement_reflns_used    14882
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.7
_cell_measurement_theta_min      3.0
_cell_volume                     1860.7(8)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku SCX-mini'
_diffrn_measurement_method       '\w scans'
_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  0.0969
_diffrn_reflns_av_sigmaI/netI    0.0862
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            18394
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.12
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.217
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7362
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.362
_refine_diff_density_min         -0.350
_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     271
_refine_ls_number_reflns         4262
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.1288
_refine_ls_R_factor_gt           0.0695
_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^)+(0.0335P)^2^+2.1056P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1095
_refine_ls_wR_factor_ref         0.1251
_reflns_number_gt                2717
_reflns_number_total             4262
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cv5064.cif
_cod_data_source_block           I
_cod_original_cell_volume        1860.7(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2229613
_cod_database_fobs_code          2229613