Aqua(propanedioato-κ^2^<i>O</i>^1^,<i>O</i>^3^)[2-(1<i>H</i>-pyrazol-1-yl-κ<i>N</i>^2^)-1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>']nickel(II) trihydrate
Yan, Huai Yi; Hu, Tai Qiu; Shi, Jing Min; Acta Crystallographica Section E 65 (2009) m647–; doi:10.1107/S1600536809017188

data_2222095
_publ_section_title
;Aqua(propanedioato-\k^2^<i>O</i>^1^,<i>O</i>^3^)[2-(1<i>H</i>-pyrazol-1-yl-\k<i>N</i>^2^)-1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>']nickel(II)
 trihydrate
;
_journal_coeditor_code           LH2813
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m647
_journal_paper_doi               10.1107/S1600536809017188
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Ni (C3 H2 O4) (C15 H10 N4) (H2 O)] , 3H2 O'
_chemical_formula_moiety         'C18 H14 N4 Ni O5 , 3H2 O'
_chemical_formula_sum            'C18 H20 N4 Ni O8'
_chemical_formula_weight         479.09
_chemical_name_systematic
;
Aqua(propanedioato-\k^2^<i>O</i>^1^,<i>O</i>^3^[2-(1<i>H</i>-pyrazol-1-yl-
\k<i>N</i>^2^)-1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>'])nickel(II)
trihydrate
;
_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                109.234(2)
_cell_angle_beta                 103.493(2)
_cell_angle_gamma                90.601(2)
_cell_formula_units_Z            2
_cell_length_a                   7.8066(14)
_cell_length_b                   11.639(2)
_cell_length_c                   12.159(2)
_cell_measurement_reflns_used    2439
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.3885
_cell_measurement_theta_min      2.6955
_cell_volume                     1009.7(3)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_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  0.0179
_diffrn_reflns_av_sigmaI/netI    0.0397
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5558
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    1.016
_exptl_absorpt_correction_T_max  0.8626
_exptl_absorpt_correction_T_min  0.7436
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.409
_refine_diff_density_min         -0.360
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         3887
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0403
_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^)+(0.0609P)^2^+0.1787P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1045
_refine_ls_wR_factor_ref         0.1072
_reflns_number_gt                3414
_reflns_number_total             3887
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2813.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_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 (6
times).

'_geom_angle_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 (15 times).

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

The following automatic conversions were performed:

'_geom_bond_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 (6
times).

'_geom_angle_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 (15 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1009.8(3)
_cod_database_code               2222095
_cod_database_fobs_code          2222095