Crystal structure of catena-poly-{aqua-[μ2-1,2-bis((1H-imidazol-1-yl)methyl)benzene-κ2 N:N′]-[μ2-4,4′-(dimethylsilanediyl)dibenzato-κ3 O,O′:O′]nickel(II)}, C30H30N4NiO5Si
Cai, Yan; Zeitschrift für Kristallographie - New Crystal Structures 232 (2017) 121–123; doi:10.1515/ncrs-2016-0179

data_8106453
_publ_section_title
;
 Crystal structure of
 catena-poly-{aqua-[\m2-1,2-bis((1H-imidazol-1-yl)methyl)benzene-\k2
 N:N&#x2032;]-[\m2-4,4&#x2032;-(dimethylsilanediyl)dibenzato-\k3
 O,O&#x2032;:O&#x2032;]nickel(II)}, C30H30N4NiO5Si
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              121
_journal_page_last               123
_journal_paper_doi               10.1515/ncrs-2016-0179
_journal_volume                  232
_journal_year                    2017
_chemical_formula_moiety         'C30 H30 N4 Ni O5 Si'
_chemical_formula_sum            'C30 H30 N4 Ni O5 Si'
_chemical_formula_weight         613.38
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
_cell_angle_alpha                114.8630(10)
_cell_angle_beta                 90.8960(10)
_cell_angle_gamma                105.3700(10)
_cell_formula_units_Z            2
_cell_length_a                   8.6296(4)
_cell_length_b                   12.9969(6)
_cell_length_c                   14.8944(6)
_cell_measurement_reflns_used    7174
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.80
_cell_measurement_theta_min      1.69
_cell_volume                     1445.99(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008) [9]'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0116
_diffrn_reflns_av_sigmaI/netI    0.0228
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10869
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    0.759
_exptl_absorpt_correction_T_max  0.851
_exptl_absorpt_correction_T_min  0.683
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.565
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         7174
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0272
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0439P)^2^+0.4466P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0735
_refine_ls_wR_factor_ref         0.0818
_reflns_number_gt                6422
_reflns_number_total             7174
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            suppl_ncrs-2016-0179_suppl.cif
_cod_data_source_block           1
_cod_original_cell_volume        1445.98(11)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8106453