Tetraaqua[3-(1<i>H</i>-imidazol-4-yl)-2-(6-{<i>N</i>-[(1<i>H</i>-imidazol-4-yl)-1-carboxylatoethyl]carbamoyl}-2-pyridylcarbonylamino)propionato]nickel(II) pentahydrate
Joussef, Antônio C.; Ceccato, Augusto S.; Bortoluzzi, Adailton J.; de Brito, Marcos A.; Drechsel, Sueli M.; Acta Crystallographica Section E 57 (2001) m224–m226; doi:10.1107/S1600536801007164

data_2200322
_publ_section_title
;Tetraaqua[3-(1<i>H</i>-imidazol-4-yl)-2-(6-{<i>N</i>-[(1<i>H</i>-imidazol-4-yl)-1-carboxylatoethyl]carbamoyl}-2-pyridylcarbonylamino)propionato]nickel(II)
 pentahydrate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m224
_journal_page_last               m226
_journal_paper_doi               10.1107/S1600536801007164
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Ni (C19 H17 N7 O6) (H2 O)4], 5H2 O'
_chemical_formula_moiety         'C19 H25 N7 Ni O10, 5H2 O'
_chemical_formula_sum            'C19 H35 N7 Ni O15'
_chemical_formula_weight         660.25
_chemical_name_systematic
;Tetraaqua[3-(1H-imidazol-4-yl)-2-(6-{N-[(1H-imidazol-4-yl)-1-carboxylatoethyl]-
carbamoyl}-2-pyridylcarbonylamino)propionato]nickel(II)
 pentahydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                80.96(3)
_cell_angle_beta                 81.45(3)
_cell_angle_gamma                77.78(3)
_cell_formula_units_Z            2
_cell_length_a                   9.610(2)
_cell_length_b                   11.313(2)
_cell_length_c                   13.455(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15.31
_cell_measurement_theta_min      9.82
_cell_volume                     1401.8(5)
_computing_cell_refinement       'SET4 in CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf-Nonius, 1994)'
_computing_data_reduction        'HELENA (Spek, 1996)'
_computing_molecular_graphics    'ZORTEP (Zsolnai et al., 1996)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .989
_diffrn_measured_fraction_theta_max .989
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .020
_diffrn_reflns_av_sigmaI/netI    .046
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5488
_diffrn_reflns_theta_full        25.48
_diffrn_reflns_theta_max         25.48
_diffrn_reflns_theta_min         2.52
_diffrn_standards_decay_%        3.0
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .775
_exptl_absorpt_correction_T_max  .793
_exptl_absorpt_correction_T_min  .688
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(PLATON; Spek, 1990)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             692
_exptl_crystal_size_max          .47
_exptl_crystal_size_mid          .33
_exptl_crystal_size_min          .30
_refine_diff_density_max         .593
_refine_diff_density_min         -.418
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         5160
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          .073
_refine_ls_R_factor_gt           .041
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0562P)^2^+1.1893P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .114
_reflns_number_gt                3865
_reflns_number_total             5160
_reflns_threshold_expression     I>2\s(I)'
_cod_data_source_file            ob6035.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_database_code               2200322
_cod_database_fobs_code          2200322