A comparative study of the packing of two polymorphs of the nickel(II) pincer complex [2,6-bis(di-<i>tert</i>-butylphosphinoyl)-4-(3,5-dinitrobenzoyloxy)phenyl-κ^3^<i>P</i>,<i>C</i>^1^,<i>P</i>']chloridonickel(II)
García-Eleno, Marco A.; Quezada-Miriel, Magdalena; Reyes-Martínez, Reyna; Hernández-Ortega, Simón; Morales-Morales, David; Acta Crystallographica Section C 72 (2016) 393–397; doi:10.1107/S2053229616005143

data_2020483
_publ_section_title
;
 A comparative study of the packing of two polymorphs of the nickel(II)
 pincer complex
 [2,6-bis(di-<i>tert</i>-butylphosphinoyl)-4-(3,5-dinitrobenzoyloxy)phenyl-\k^3^<i>P</i>,<i>C</i>^1^,<i>P</i>']chloridonickel(II)
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              393
_journal_page_last               397
_journal_paper_doi               10.1107/S2053229616005143
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '[Ni (C29 H41 N2 O8 P2) Cl]'
_chemical_formula_moiety         'C29 H41 Cl N2 Ni O8 P2'
_chemical_formula_sum            'C29 H41 Cl N2 Ni O8 P2'
_chemical_formula_weight         701.74
_chemical_name_systematic
'[2,6-Bis(di-<i>tert</i>-butylphosphinoyl)-4-(3,5-dinitrobenzoyloxy)phenyl-\k^3^<i>P</i>,<i>C</i>^1^,<i>P</i>']chloridonickel(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'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.7012(7)
_cell_length_b                   16.2076(10)
_cell_length_c                   35.285(2)
_cell_measurement_reflns_used    9798
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.76
_cell_measurement_theta_min      2.22
_cell_volume                     6691.7(7)
_computing_cell_refinement
;
APEX2 (Bruker, 2012)
;
_computing_data_collection
;
APEX2 (Bruker, 2012)
;
_computing_data_reduction
;
SAINT (Bruker, 2012)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2006)
;
_computing_publication_material
;
PLATON (Spek, 2009) and DIAMOND (Brandenburg, 2006)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 0.83
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1179
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            70240
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.363
_diffrn_reflns_theta_min         2.088
_exptl_absorpt_coefficient_mu    0.804
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6151
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014)
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2944
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.426
_refine_diff_density_min         -0.254
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         6137
_refine_ls_number_restraints     96
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0863
_refine_ls_R_factor_gt           0.0569
_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^)+(0.0360P)^2^+6.8340P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1062
_refine_ls_wR_factor_ref         0.1156
_reflns_number_gt                4488
_reflns_number_total             6137
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cu3094sup1.cif
_cod_data_source_block           Ia
_cod_depositor_comments
'Adding full bibliography for 2020483--2020484.cif.'
_cod_original_cell_volume        6691.8(7)
_cod_database_code               2020483
_cod_database_fobs_code          2020483
_shelx_estimated_absorpt_t_min   0.729
_shelx_estimated_absorpt_t_max   0.969
_shelx_hkl_checksum              25013
_shelx_res_checksum              21219