Tetrakis(5,7-dimethylquinolin-8-olato-κ^2^<i>N</i>,<i>O</i>)zirconium(IV) dimethylformamide disolvate
Steyn, Maryke; Visser, Hendrik G.; Roodt, Andreas; Acta Crystallographica Section E 68 (2012) m1344–m1345; doi:10.1107/S1600536812042092

data_2236461
_publ_section_title
;
 Tetrakis(5,7-dimethylquinolin-8-olato-\k^2^<i>N</i>,<i>O</i>)zirconium(IV)
 dimethylformamide disolvate
;
_journal_coeditor_code           LH5537
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1344
_journal_page_last               m1345
_journal_paper_doi               10.1107/S1600536812042092
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Zr (C11 H10 N O)4] , 2C3 H7 N O'
_chemical_formula_moiety         'C44 H40 N4 O4 Zr, 2(C3 H7 N O)'
_chemical_formula_sum            'C50 H54 N6 O6 Zr'
_chemical_formula_weight         926.21
_chemical_name_systematic
;
Tetrakis(5,7-dimethylquinolin-8-olato-\k^2^<i>N</i>,<i>O</i>)zirconium(IV)
dimethylformamide disolvate
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   15.572(5)
_cell_length_b                   18.706(5)
_cell_length_c                   15.853(5)
_cell_measurement_reflns_used    9914
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.63
_cell_measurement_theta_min      2.57
_cell_volume                     4618(2)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0641
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            61276
_diffrn_reflns_theta_full        28
_diffrn_reflns_theta_max         28
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    0.294
_exptl_absorpt_correction_T_max  0.9629
_exptl_absorpt_correction_T_min  0.9276
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2004)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             1936
_exptl_crystal_size_max          0.257
_exptl_crystal_size_mid          0.136
_exptl_crystal_size_min          0.129
_refine_diff_density_max         0.422
_refine_diff_density_min         -0.394
_refine_ls_abs_structure_details 'Flack (1983),  5375 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.01(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.02
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     671
_refine_ls_number_reflns         11142
_refine_ls_number_restraints     299
_refine_ls_restrained_S_all      1.03
_refine_ls_R_factor_all          0.066
_refine_ls_R_factor_gt           0.0411
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0485P)^2^+0.3005P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0985
_reflns_number_gt                8497
_reflns_number_total             11142
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5537.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     ' P 2c -2n'
_cod_database_code               2236461
_cod_database_fobs_code          2236461