Ethanol(nitrato)[tris(4-cyano-3-phenyl-1<i>H</i>-pyrazol-1-yl)hydroborato]nickel(II)
Salerno, Elvin V.; Kadel, Lava R.; Eichhorn, David M.; IUCrData 6 (2021) x210690–; doi:10.1107/S2414314621006908

data_1564104
_publ_section_title
;
 Ethanol(nitrato)[tris(4-cyano-3-phenyl-1<i>H</i>-pyrazol-1-yl)hydroborato]nickel(II)
;
_journal_coeditor_code           BV4040
_journal_issue                   7
_journal_name_full               IUCrData
_journal_page_first              x210690
_journal_paper_doi               10.1107/S2414314621006908
_journal_volume                  6
_journal_year                    2021
_chemical_formula_iupac          '[Ni (C30 H19 B N9) (N O3) (C2 H6 O)]'
_chemical_formula_moiety         'C32 H24 B N10 Ni O4'
_chemical_formula_sum            'C32 H24 B N10 Ni O4'
_chemical_formula_weight         683.14
_chemical_name_systematic
Ethanol(nitrato)[tris(4-cyano-3-phenyl-1<i>H</i>-pyrazol-1-yl)hydroborato]nickel(II)
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_cell_length_a                   16.627(6)
_cell_length_b                   18.030(7)
_cell_length_c                   21.293(8)
_cell_measurement_reflns_used    9305
_cell_measurement_temperature    150
_cell_measurement_theta_max      22.841
_cell_measurement_theta_min      2.96
_cell_volume                     6383(4)
_computing_cell_refinement
;
SAINT (Bruker, 2013)
;
_computing_data_collection
;
APEX2 (Bruker, 2013)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
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<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR2004 (Burla <i>et al.</i>,  2007)
;
_diffrn_ambient_temperature      150
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 5.6
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0651
_diffrn_reflns_av_unetI/netI     0.0388
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
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_diffrn_reflns_theta_max         27.516
_diffrn_reflns_theta_min         3.730
_diffrn_source                   'sealed X-ray tube'
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_exptl_absorpt_coefficient_mu    0.663
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6725
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_exptl_absorpt_process_details
;
(SADABS; Bruker, 2013)
;
_exptl_crystal_colour            'light blue'
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_exptl_crystal_description       block
_exptl_crystal_F_000             2816
_exptl_crystal_size_max          0.587
_exptl_crystal_size_mid          0.517
_exptl_crystal_size_min          0.318
_refine_diff_density_max         0.758
_refine_diff_density_min         -0.320
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         7103
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
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_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^)+(0.0804P)^2^+1.0693P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1229
_refine_ls_wR_factor_ref         0.1464
_reflns_number_gt                4543
_reflns_number_total             7103
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           I
_cod_database_code               1564104
_shelx_hkl_checksum              82303
_shelx_res_checksum              25583
_shelxl_version_number           .2013
_cod_database_fobs_code 1564104