Chloridotetrapyridinecopper(II) dicyanamidate pyridine disolvate
Wöhlert, Susanne; Wriedt, Mario; Jess, Inke; Näther, Christian; Acta Crystallographica Section E 67 (2011) m695–; doi:10.1107/S1600536811016187

data_2230363
_publ_section_title
;
 Chloridotetrapyridinecopper(II) dicyanamidate pyridine disolvate
;
_journal_coeditor_code           IM2272
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m695
_journal_paper_doi               10.1107/S1600536811016187
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cu Cl (C5 H5 N)4] (C2 N3), 2C6 H5 N'
_chemical_formula_moiety         'C20 H20 Cl Cu N4 +, C2 N3 -, 2(C5 H5 N)'
_chemical_formula_sum            'C32 H30 Cl Cu N9'
_chemical_formula_weight         639.64
_chemical_name_systematic
;
Chloridotetrapyridinecopper(II) dicyanamidate pyridine disolvate
;
_space_group_IT_number           45
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'I 2 -2c'
_symmetry_space_group_name_H-M   'I b a 2'
_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                   15.2859(6)
_cell_length_b                   17.6577(9)
_cell_length_c                   11.4818(9)
_cell_measurement_reflns_used    16623
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      2.66
_cell_volume                     3099.1(3)
_computing_cell_refinement       'IPDS (Stoe & Cie, 1998)'
_computing_data_collection       'IPDS (Stoe & Cie, 1998)'
_computing_data_reduction        'IPDS (Stoe & Cie, 1998)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'CIFTAB in SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Stoe IPDS-1'
_diffrn_measurement_method       \f
_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  0.0460
_diffrn_reflns_av_sigmaI/netI    0.0293
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16623
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.66
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.829
_exptl_absorpt_correction_T_max  0.941
_exptl_absorpt_correction_T_min  0.825
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-SHAPE; Stoe & Cie, 1998)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1324
_exptl_crystal_size_max          0.4751
_exptl_crystal_size_mid          0.1797
_exptl_crystal_size_min          0.0776
_refine_diff_density_max         0.706
_refine_diff_density_min         -0.557
_refine_ls_abs_structure_details 'Flack (1983), <b>1740 Friedel pairs</b>'
_refine_ls_abs_structure_Flack   0.00(2)
_refine_ls_extinction_coef       0.0056(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     198
_refine_ls_number_reflns         3708
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0343
_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^)+(0.0648P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0880
_refine_ls_wR_factor_ref         0.0927
_reflns_number_gt                3220
_reflns_number_total             3708
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            im2272.cif
_cod_data_source_block           I
_cod_database_code               2230363
_cod_database_fobs_code          2230363