Crystal structure of bis(2-(2-hydroxymethyl)pyridine-κ2 N,O)-bis(pivalato-κO)nickel(II), C22H32N2NiO6
Yuhua, Guo; Youzhu, Yu; Weiyun, Shi; Aimin, Wei; Fengli, Wang; Zeitschrift für Kristallographie - New Crystal Structures 232 (2017) 471–472; doi:10.1515/ncrs-2016-0323

data_8106573
_publ_section_title
;
 Crystal structure of bis(2-(2-hydroxymethyl)pyridine-\k2
 N,O)-bis(pivalato-\kO)nickel(II), C22H32N2NiO6
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              471
_journal_page_last               472
_journal_paper_doi               10.1515/ncrs-2016-0323
_journal_volume                  232
_journal_year                    2017
_chemical_formula_sum            'C22 H32 N2 Ni O6'
_chemical_formula_weight         479.20
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 96.337(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.7943(7)
_cell_length_b                   11.7513(6)
_cell_length_c                   16.7322(9)
_cell_measurement_reflns_used    9977
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.58
_cell_volume                     2500.3(2)
_computing_cell_refinement       'Bruker SAINT [9]'
_computing_data_collection       'Bruker APEX2 [8]'
_computing_data_reduction        'Bruker SAINT [9]'
_computing_molecular_graphics    'SHELXL-2013 [11]'
_computing_publication_material  'SHELXL-2013 [11]'
_computing_structure_refinement  'SHELXL-2013 [10]'
_computing_structure_solution    'SHELXS-2013 [10]'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0186
_diffrn_reflns_av_unetI/netI     0.0109
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            21674
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.310
_diffrn_reflns_theta_min         2.360
_exptl_absorpt_coefficient_mu    0.812
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_description       block
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.170
_refine_diff_density_max         0.319
_refine_diff_density_min         -0.282
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_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     146
_refine_ls_number_reflns         3105
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0300
_refine_ls_R_factor_gt           0.0278
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0452P)^2^+1.3436P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0795
_refine_ls_wR_factor_ref         0.0816
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2875
_reflns_number_total             3105
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2016-0323_suppl.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               8106573
_shelx_estimated_absorpt_t_min   0.854
_shelx_estimated_absorpt_t_max   0.874