Aqua[4'-(4-chlorophenyl)-2,2':6',2''-terpyridine]nitratocopper(II) nitrate [4'-(4-chlorophenyl)-2,2':6',2''-terpyridine]dinitratocopper(II) monohydrate
Zhao, Juan; Shi, Shuo; Yao, Tianming; Tan, Zhongfei; Acta Crystallographica Section E 67 (2011) m346–; doi:10.1107/S1600536811005290

data_2229456
_publ_section_title
;
 Aqua[4'-(4-chlorophenyl)-2,2':6',2''-terpyridine]nitratocopper(II)
 nitrate
 [4'-(4-chlorophenyl)-2,2':6',2''-terpyridine]dinitratocopper(II)
 monohydrate
;
_journal_coeditor_code           NC2216
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m346
_journal_paper_doi               10.1107/S1600536811005290
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac
'[Cu (N O3)2 (C21 H14 Cl N3)] [Cu (NO3) (C21 H14 Cl N3) (H2 O)] N O3, H2 O'
_chemical_formula_moiety
'C21 H16 Cl Cu N4 O4 +, N O3 -, C21 H14 Cl Cu N5 O6, H2 O'
_chemical_formula_sum            'C42 H32 Cl2 Cu2 N10 O14'
_chemical_formula_weight         1098.76
_chemical_name_systematic
;
Aqua[4'-(4-chlorophenyl)-2,2':6',2''-terpyridine]nitratocopper(II)
nitrate [4'-(4-chlorophenyl)-2,2':6',2''-terpyridine]dinitratocopper(II)
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                 105.3770(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.7172(2)
_cell_length_b                   15.0680(2)
_cell_length_c                   20.4214(3)
_cell_measurement_temperature    293(2)
_cell_volume                     4366.51(11)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'CIFTAB in SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_av_sigmaI/netI    0.0332
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            17732
_diffrn_reflns_theta_full        72.86
_diffrn_reflns_theta_max         72.86
_diffrn_reflns_theta_min         3.11
_diffrn_standards_number         'none (area detector data)'
_exptl_absorpt_coefficient_mu    3.042
_exptl_absorpt_correction_T_max  0.5814
_exptl_absorpt_correction_T_min  0.4622
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.671
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2232
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.560
_refine_diff_density_min         -0.269
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     643
_refine_ls_number_reflns         8572
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0442
_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^)+(0.0792P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1108
_refine_ls_wR_factor_ref         0.1147
_reflns_number_gt                7142
_reflns_number_total             8572
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            nc2216.cif
_cod_data_source_block           I
_cod_original_cell_volume        4366.51(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2229456
_cod_database_fobs_code          2229456