Aquabis(2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')(1<i>H</i>-indole-2-carboxylato-κ<i>O</i>)nickel(II) 1<i>H</i>-indole-2-carboxylate dihydrate
Zhang, Bi-Song; Liu, Zhen-Xiang; Liu, Li-Hua; Pan, Tao; Ye, Su-Fang; Acta Crystallographica Section E 65 (2009) m48–m49; doi:10.1107/S1600536808041391

data_2220635
_publ_section_title
;Aquabis(2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')(1<i>H</i>-indole-2-carboxylato-\k<i>O</i>)nickel(II)
 1<i>H</i>-indole-2-carboxylate dihydrate
;
_journal_coeditor_code           SJ2561
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m48
_journal_page_last               m49
_journal_paper_doi               10.1107/S1600536808041391
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac
'[Ni (C9 H6 N O2) (C10 H8 N2)2 (H2 O)] (C9 H6 N O2), 2H2 O'
_chemical_formula_moiety         'C29 H24 N5 Ni O3 +, C9 H6 N O2 -, 2(H2 O)'
_chemical_formula_sum            'C38 H34 N6 Ni O7'
_chemical_formula_weight         745.42
_chemical_name_systematic
;Aquabis(2,2'-bipyridine-k^2^N,N')(1H-indole-2-carboxylato-\k<i>O</i>)nickel(II)
1H-indole-2-carboxylate
 dihydrate
;
_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                95.389(9)
_cell_angle_beta                 114.166(9)
_cell_angle_gamma                117.804(8)
_cell_formula_units_Z            2
_cell_length_a                   12.499(8)
_cell_length_b                   13.128(9)
_cell_length_c                   13.477(9)
_cell_measurement_reflns_used    238
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      1.87
_cell_volume                     1669.8(19)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.855
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0256
_diffrn_reflns_av_sigmaI/netI    0.0435
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9411
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         27.78
_diffrn_reflns_theta_min         1.87
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.644
_exptl_absorpt_correction_T_max  0.920
_exptl_absorpt_correction_T_min  0.848
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.396
_exptl_crystal_size_mid          0.214
_exptl_crystal_size_min          0.130
_refine_diff_density_max         1.231
_refine_diff_density_min         -0.882
_refine_ls_extinction_coef       0.0027(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         6750
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_gt           0.0496
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1085P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1429
_refine_ls_wR_factor_ref         0.1484
_reflns_number_gt                5675
_reflns_number_total             6750
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj2561.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1669.7(19)
_cod_database_code               2220635
_cod_database_fobs_code          2220635