Diaquabis[<i>N</i>,<i>N</i>'-(ethane-1,2-diyl)bis(isonicotinamide)-κ<i>N</i>]bis(hydrogen phthalato-κ<i>O</i>)nickel(II) hexahydrate
Beard, Torél; LaDuca, Robert L.; IUCrData 1 (2016) x161167–; doi:10.1107/S2414314616011676

data_1543728
_publ_contact_author             'LaDuca, Robert L.'
_publ_section_title
;
 Diaquabis[<i>N</i>,<i>N</i>'-(ethane-1,2-diyl)bis(isonicotinamide)-\k<i>N</i>]bis(hydrogen
 phthalato-\k<i>O</i>)nickel(II) hexahydrate
;
_journal_coeditor_code           WM4020
_journal_issue                   7
_journal_name_full               IUCrData
_journal_page_first              x161167
_journal_paper_doi               10.1107/S2414314616011676
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac
'[Ni (C8 H5 O4)2 (C14 H14 N4 O2)2 (H2 O)2], 6H2 O'
_chemical_formula_moiety         'C44 H42 N8 Ni O14, 6(H2 O)'
_chemical_formula_sum            'C44 H54 N8 Ni O20'
_chemical_formula_weight         1073.64
_chemical_name_systematic
'Diaquabis[<i>N</i>,<i>N</i>'-(ethane-1,2-diyl)bis(isonicotinamide)-\k<i>N</i>]bis(hydrogen phthalato-\k<i>O</i>)nickel(II) hexahydrate'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_cell_angle_alpha                71.5280(10)
_cell_angle_beta                 79.9190(10)
_cell_angle_gamma                72.7840(10)
_cell_formula_units_Z            2
_cell_length_a                   10.2857(12)
_cell_length_b                   14.3250(17)
_cell_length_c                   17.794(2)
_cell_measurement_reflns_used    9906
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.34
_cell_measurement_theta_min      2.31
_cell_volume                     2365.7(5)
_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_molecular_graphics
;
<i>Crystal Maker</i> (Palmer, 2013)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015) and <i>OLEX2</i> (Dolomanov <i>et al.</i>,
2009)
;
_computing_structure_solution
;
<i>olex2.solve</i> (Bourhis <i>et al.</i>,  2015)
;
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean 836.6
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            36698
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.355
_diffrn_reflns_theta_min         1.551
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.500
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.7105
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2014)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_description       block
_exptl_crystal_F_000             1124
_exptl_crystal_size_max          0.274
_exptl_crystal_size_mid          0.206
_exptl_crystal_size_min          0.104
_refine_diff_density_max         0.642
_refine_diff_density_min         -0.642
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     680
_refine_ls_number_reflns         8669
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0427
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0552P)^2^+1.3935P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1042
_refine_ls_wR_factor_ref         0.1145
_reflns_number_gt                6860
_reflns_number_total             8669
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm4020sup1.cif
_cod_data_source_block           I
_cod_database_code               1543728
_cod_database_fobs_code          1543728