Diaqua(5-carboxybenzene-1,3-dicarboxylato-κ^2^<i>O</i>^1^,<i>O</i>^1'^)(6,6'-dimethyl-2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')nickel(II) heptahydrate
Shan, Wen-Wen; Xiong, Han-Lin; Mei, Chong-Zhen; Acta Crystallographica Section E 67 (2011) m1244–m1245; doi:10.1107/S1600536811032090

data_2231546
_publ_section_title
;
 Diaqua(5-carboxybenzene-1,3-dicarboxylato-\k^2^<i>O</i>^1^,<i>O</i>^1'^)(6,6'-dimethyl-2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')nickel(II)
 heptahydrate
;
_journal_coeditor_code           HY2454
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1244
_journal_page_last               m1245
_journal_paper_doi               10.1107/S1600536811032090
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Ni (C9 H4 O6) (C12 H12 N2) (H2 O)2], 7H2 O'
_chemical_formula_moiety         'C21 H20 N2 Ni O8, 7(H2 O)'
_chemical_formula_sum            'C21 H34 N2 Ni O15'
_chemical_formula_weight         613.21
_chemical_name_systematic
;
Diaqua(5-carboxybenzene-1,3-dicarboxylato-\k^2^<i>O</i>^1^,<i>O</i>^1'^)(6,6'-
dimethyl-2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')nickel(II) heptahydrate
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.748(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.4358(5)
_cell_length_b                   19.9044(7)
_cell_length_c                   18.7547(12)
_cell_measurement_reflns_used    5756
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.13
_cell_measurement_theta_min      3.06
_cell_volume                     2727.1(3)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \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  0.0235
_diffrn_reflns_av_sigmaI/netI    0.0321
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            10544
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.22
_exptl_absorpt_coefficient_mu    0.786
_exptl_absorpt_correction_T_max  0.8650
_exptl_absorpt_correction_T_min  0.8523
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.522
_refine_diff_density_min         -0.441
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     359
_refine_ls_number_reflns         4792
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.301
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0432
_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^)+(0.0512P)^2^+1.4022P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1068
_refine_ls_wR_factor_ref         0.1124
_reflns_number_gt                3924
_reflns_number_total             4792
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2454.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2231546
_cod_database_fobs_code          2231546