Bis(2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')bis(1<i>H</i>-indole-2-carboxylato-κ^2^<i>O</i>,<i>O</i>')cadmium–2,2'-bipyridine–water (1/0.5/2)
Li, Yun-Xia; Zhang, Bi-Song; Zheng, Miao; Acta Crystallographica Section E 67 (2011) m879–m880; doi:10.1107/S1600536811021064

data_2230836
_publ_section_title
;
 Bis(2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')bis(1<i>H</i>-indole-2-carboxylato-\k^2^<i>O</i>,<i>O</i>')cadmium--2,2'-bipyridine--water
 (1/0.5/2)
;
_journal_coeditor_code           RK2274
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m879
_journal_page_last               m880
_journal_paper_doi               10.1107/S1600536811021064
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac
'2[Cd (C9 H6 N O2)2 (C10 H8 N2)2] , C10 H8 N2 , 4H2 O'
_chemical_formula_moiety         '2(C38 H28 Cd N6 O4), C10 H8 N2, 4(H2 O)'
_chemical_formula_sum            'C86 H72 Cd2 N14 O12'
_chemical_formula_weight         1718.38
_chemical_name_systematic
;
Bis(2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')bis(1<i>H</i>-indole-2-
carboxylato-\k^2^<i>O</i>,<i>O</i>')cadmium--2,2'-bipyridine--water
(1/0.5/2)
;
_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           SHELXL97
_cell_angle_alpha                114.95(3)
_cell_angle_beta                 94.27(3)
_cell_angle_gamma                93.84(3)
_cell_formula_units_Z            1
_cell_length_a                   11.513(2)
_cell_length_b                   12.945(3)
_cell_length_c                   14.302(3)
_cell_measurement_reflns_used    10384
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      3.15
_cell_volume                     1915.8(9)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics
;
ORTEPII (Johnson, 1976) and DIAMOND (Brandenburg & Putz, 2004)
;
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      290(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_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  0.0576
_diffrn_reflns_av_sigmaI/netI    0.0749
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15180
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.13
_exptl_absorpt_coefficient_mu    0.629
_exptl_absorpt_correction_T_max  0.963
_exptl_absorpt_correction_T_min  0.865
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             878
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.260
_refine_diff_density_min         -1.548
_refine_ls_extinction_coef       0.0015(2)
_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   1.170
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     515
_refine_ls_number_reflns         6724
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.170
_refine_ls_R_factor_all          0.0964
_refine_ls_R_factor_gt           0.0443
_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^)+(0.0000P)^2^+4.4876P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0678
_refine_ls_wR_factor_ref         0.1057
_reflns_number_gt                4444
_reflns_number_total             6724
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rk2274.cif
_cod_data_source_block           I
_cod_depositor_comments
;

2019-10-23
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_moiety     'C38 H28 Cd N6 O4, 0.5(C10 H8 N2), 2(H2 O)'
_cod_original_formula_iupac
'[Cd (C9 H6 N O2)2 (C10 H8 N2)2] , 0.5C10 H8 N2 , 2H2 O'
_cod_original_formula_sum        'C43 H36 Cd N7 O6'
_cod_original_formula_units_Z    2
_cod_original_formula_weight     859.19
_cod_database_code               2230836
_cod_database_fobs_code          2230836