Crystal structure of dimethanol-dichlorido-bis( μ 2-2-(((1,5-dimethyl-3-oxo-2- phenyl-2,3-dihydro-1H-pyrazol-4-yl)imino)methyl)phenolato- κ4 O:O,O′,N)dinickel (II), C20H24ClNiN3O4
Gu, Long; Pang, Haixia; Tang, Qiang; Min, Jie; Ma, Li; Pan, Peiran; Zeitschrift für Kristallographie - New Crystal Structures 236 (2021) 557–559; doi:10.1515/ncrs-2020-0637

data_8104766
_publ_section_title
;
 Crystal structure of dimethanol-dichlorido-bis(&#x2009;\m
 2-2-(((1,5-dimethyl-3-oxo-2-
 phenyl-2,3-dihydro-1H-pyrazol-4-yl)imino)methyl)phenolato- \k4
 O:O,O&#x2032;,N)dinickel (II), C20H24ClNiN3O4
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              557
_journal_page_last               559
_journal_paper_doi               10.1515/ncrs-2020-0637
_journal_volume                  236
_journal_year                    2021
_chemical_formula_sum            'C20 H24 Cl N3 Ni O4'
_chemical_formula_weight         464.58
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 102.6230(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.3831(7)
_cell_length_b                   17.0139(12)
_cell_length_c                   12.2649(9)
_cell_measurement_temperature    298(2)
_cell_volume                     2114.3(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2 [1]'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014) [3]'
_computing_structure_solution    'SHELXT [2]'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_av_unetI/netI     0.0269
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15523
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_min         2.010
_exptl_absorpt_coefficient_mu    1.075
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.338
_refine_diff_density_min         -0.384
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       0.0008(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     276
_refine_ls_number_reflns         4610
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0318
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0606P)^2^+0.6969P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0939
_refine_ls_wR_factor_ref         0.1066
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3909
_reflns_number_total             4610
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_j_ncrs-2020-0637_suppl.cif
_cod_data_source_block           mo_120703b_0m
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8104766
_shelx_estimated_absorpt_t_min   0.900
_shelx_estimated_absorpt_t_max   0.900