Aqua-1κ<i>O</i>-{μ-1,3-bis[2-(2-oxidobenzylideneamino)ethyl]-2-(2-oxidophenyl)imidazolidine-1κ^4^<i>O</i>,<i>N</i>,<i>N</i>',<i>O</i>';2κ^4^<i>O</i>',<i>N</i>'',<i>N</i>''',<i>O</i>''}(μ-2-formylphenolato-1:2κ^3^<i>O</i>^1^:<i>O</i>^1^,<i>O</i>^2^)dinickel(II) trihydrate: a one-dimensional chain linked by O—H···O hydrogen bonds and C—H···π interactions
Lu, Li-Ping; Lu, Xiao-Ping; Zhu, Miao-Li; Acta Crystallographica Section C 63 (2007) m374–m376; doi:10.1107/S0108270107023256

data_2016073
_publ_section_title
;Aqua-1\k<i>O</i>-{\m-1,3-bis[2-(2-oxidobenzylideneamino)ethyl]-2-(2-oxidophenyl)imidazolidine-1\k^4^<i>O</i>,<i>N</i>,<i>N</i>',<i>O</i>';2\k^4^<i>O</i>',<i>N</i>'',<i>N</i>''',<i>O</i>''}(\m-2-formylphenolato-1:2\k^3^<i>O</i>^1^:<i>O</i>^1^,<i>O</i>^2^)dinickel(II)
 trihydrate: a one-dimensional chain linked by O---H&#x00B7;&#x00B7;&#x00B7;O
 hydrogen bonds and C---H&#x00B7;&#x00B7;&#x00B7;\p interactions
;
_journal_coeditor_code           AV3086
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m374
_journal_page_last               m376
_journal_paper_doi               10.1107/S0108270107023256
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'[Ni2 (C7 H5 O2) (C25 H29 N4 O2) (H2 O1)] , 2.38H2 O'
_chemical_formula_moiety         'C34 H34 N4 Ni2 O6, 2.38(H2 O)'
_chemical_formula_sum            'C34 H36 N4 Ni2 O8.38'
_chemical_formula_weight         752.13
_chemical_name_systematic
;
Aqua-1\kO-{\m-1,3-bis[2-(2-oxidobenzylideneamino)ethyl]-2-(2-
oxidophenyl)imidazolidine-1\k^4^O,N,N',O';2\k^4^O',N'',N''',O''}-
(\m-2-oxidobenzaldehyde-1:2\k^3^O^2^:O^2^,O^1^)dinickel(II) 2.38-hydrate
;
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.4660(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.4361(8)
_cell_length_b                   21.5977(16)
_cell_length_c                   14.7334(11)
_cell_measurement_reflns_used    3301
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.44
_cell_measurement_theta_min      2.27
_cell_volume                     3566.4(5)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1999)'
_computing_publication_material  SHELXTL/PC
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker SMART 1K CCD area detector'
_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  0.0415
_diffrn_reflns_av_sigmaI/netI    0.0608
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14776
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.89
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.113
_exptl_absorpt_correction_T_max  0.9781
_exptl_absorpt_correction_T_min  0.7457
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2000)'
_exptl_crystal_colour            'deep green'
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1564.2
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.952
_refine_diff_density_min         -0.385
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         6165
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0816
_refine_ls_R_factor_gt           0.0586
_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^)+(0.0971P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1455
_refine_ls_wR_factor_ref         0.1682
_reflns_number_gt                4665
_reflns_number_total             6165
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            av3086.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2018-02-05

The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_geom_hbond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (3 times).

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 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_geom_hbond_publ_flag' value 'Y' changed to 'y'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (3
times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_Hall     ' -P 2ybc'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2016073