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_2020484
_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      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 101.8510(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.9248(9)
_cell_length_b                   21.5339(18)
_cell_length_c                   15.0710(12)
_cell_measurement_reflns_used    6354
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.97
_cell_measurement_theta_min      2.31
_cell_volume                     3469.9(5)
_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 0.998
_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  0.0347
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14268
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.380
_diffrn_reflns_theta_min         1.891
_exptl_absorpt_coefficient_mu    0.775
_exptl_absorpt_correction_T_max  0.9436
_exptl_absorpt_correction_T_min  0.8084
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014)
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.473
_refine_diff_density_min         -0.182
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 2129 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   0.054(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     400
_refine_ls_number_reflns         6265
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.980
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0417
_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^)+(0.0332P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0860
_refine_ls_wR_factor_ref         0.0899
_reflns_number_gt                5343
_reflns_number_total             6265
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cu3094sup1.cif
_cod_data_source_block           Ib
_cod_depositor_comments
'Adding full bibliography for 2020483--2020484.cif.'
_cod_database_code               2020484
_cod_database_fobs_code          2020484
_shelx_estimated_absorpt_t_min   0.747
_shelx_estimated_absorpt_t_max   0.926
_shelx_hkl_checksum              87014
_shelx_res_checksum              60608