Diaquadi-μ-formato-bis{μ-2,2'-[propane-1,3-diylbis(nitrilomethanylylidene)]diphenolato}cadmium(II)dinickel(II) dihydrate
Zhang, Jian-Feng; Wan, Bo; Liu, Wen; Shi, Qian; Acta Crystallographica Section E 68 (2012) m1122–m1123; doi:10.1107/S1600536812029583

data_2236017
_publ_section_title
;
 Diaquadi-\m-formato-bis{\m-2,2'-[propane-1,3-diylbis(nitrilomethanylylidene)]diphenolato}cadmium(II)dinickel(II)
 dihydrate
;
_journal_coeditor_code           XU5190
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1122
_journal_page_last               m1123
_journal_paper_doi               10.1107/S1600536812029583
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac
'[Cd Ni2 (C17 H16 N2 O2)2 (H C O2)2 (H2 O)2], 2H2 O'
_chemical_formula_moiety         'C36 H38 Cd N4 Ni2 O10, 2(H2 O)'
_chemical_formula_sum            'C36 H42 Cd N4 Ni2 O12'
_chemical_formula_weight         952.56
_chemical_name_common
;
Diaquadi-\m-formato-bis{\m-2,2'-[propane-1,3-
diylbis(nitrilomethanylylidene)]diphenolato}cadmium(II)dinickel(II) dihydrate
;
_chemical_name_systematic
;
Diaqua-1\k<i>O</i>,3\k<i>O</i>-di-\m-formato-
1:2\k^2^<i>O</i>:<i>O</i>';2:3\k^2^<i>O</i>:<i>O</i>'-bis{\m-2,2'-[propane-
1,3-diylbis(nitrilomethanylylidene)]diphenolato}-
1:2\k^6^<i>O</i>,<i>N</i>,<i>N</i>',<i>O</i>':<i>O</i>,<i>O</i>';
2:3\k^6^<i>O</i>,<i>O</i>':<i>O</i>,<i>N</i>,<i>N</i>',<i>O</i>'-
2-cadmium(II)-1,3-dinickel(II) dihydrate
;
_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           SHELXL-97
_cell_angle_alpha                72.8510(10)
_cell_angle_beta                 63.5510(10)
_cell_angle_gamma                81.4780(10)
_cell_formula_units_Z            1
_cell_length_a                   9.6769(9)
_cell_length_b                   10.6596(10)
_cell_length_c                   10.7996(10)
_cell_measurement_reflns_used    2961
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.44
_cell_volume                     952.87(15)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_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 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       '\f and \w scan'
_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  0.0125
_diffrn_reflns_av_sigmaI/netI    0.0264
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4842
_diffrn_reflns_theta_full        25.30
_diffrn_reflns_theta_max         25.30
_diffrn_reflns_theta_min         2.00
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.598
_exptl_absorpt_correction_T_max  0.7511
_exptl_absorpt_correction_T_min  0.6814
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             486
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.458
_refine_diff_density_min         -0.379
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         3423
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0263
_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^)+(0.0350P)^2^+0.5660P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0708
_refine_ls_wR_factor_ref         0.0736
_reflns_number_gt                2910
_reflns_number_total             3423
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            xu5190.cif
_cod_data_source_block           I
_cod_database_code               2236017
_cod_database_fobs_code          2236017