Triaqua-1κ<i>O</i>,2κ^2^<i>O</i>-bis(2,2'-bipyridine)-1κ^2^<i>N</i>,<i>N</i>';2κ^2^<i>N</i>,<i>N</i>'-chlorido-1κ<i>Cl</i>-μ-terephthalato-1:2κ^2^<i>O</i>^1^:<i>O</i>^4^-dicopper(II) nitrate monohydrate
Liu, Yang; Feng, Yong-Lan; Kuang, Dai-Zhi; Acta Crystallographica Section E 68 (2012) m746–m747; doi:10.1107/S1600536812019848

data_2234986
_publ_section_title
;
 Triaqua-1\k<i>O</i>,2\k^2^<i>O</i>-bis(2,2'-bipyridine)-1\k^2^<i>N</i>,<i>N</i>';2\k^2^<i>N</i>,<i>N</i>'-chlorido-1\k<i>Cl</i>-\m-terephthalato-1:2\k^2^<i>O</i>^1^:<i>O</i>^4^-dicopper(II)
 nitrate monohydrate
;
_journal_coeditor_code           FJ2542
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m746
_journal_page_last               m747
_journal_paper_doi               10.1107/S1600536812019848
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac
'[Cu2 (C8 H4 O4) Cl (C10 H8 N2)2 (H2 O)3] N O3, H2 O'
_chemical_formula_moiety         'C28 H26 Cl Cu2 N4 O7 +, N O3 -, H2 O'
_chemical_formula_sum            'C28 H28 Cl Cu2 N5 O11'
_chemical_formula_weight         773.08
_chemical_name_systematic
;
Triaqua-1\k<i>O</i>,2\k^2^<i>O</i>-bis(2,2'-bipyridine)-
1\k^2^<i>N</i>,<i>N</i>';2\k^2^<i>N</i>,<i>N</i>'-chlorido-1\k<i>Cl</i>-
\m-terephthalato-1:2\k^2^<i>O</i>^1^:<i>O</i>^4^-dicopper(II)
nitrate monohydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                76.34(3)
_cell_angle_beta                 83.61(3)
_cell_angle_gamma                64.90(3)
_cell_formula_units_Z            2
_cell_length_a                   10.155(2)
_cell_length_b                   11.204(2)
_cell_length_c                   15.454(3)
_cell_measurement_reflns_used    9787
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      3.04
_cell_volume                     1547.1(7)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  '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 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP area-detector'
_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  0.0407
_diffrn_reflns_av_sigmaI/netI    0.0576
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15250
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.20
_exptl_absorpt_coefficient_mu    1.530
_exptl_absorpt_correction_T_max  0.7495
_exptl_absorpt_correction_T_min  0.7495
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Allen <i>et al.</i>, 1991)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             788
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.709
_refine_diff_density_min         -0.638
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         6973
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0843
_refine_ls_R_factor_gt           0.0522
_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^)+(0.0996P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1543
_refine_ls_wR_factor_ref         0.1724
_reflns_number_gt                4651
_reflns_number_total             6973
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fj2542.cif
_cod_data_source_block           I
_cod_original_cell_volume        1547.1(5)
_cod_database_code               2234986
_cod_database_fobs_code          2234986