Dichloro(2,3,6,8,11,12,15,17-octamethyl-5,9,14,18-tetraazadibenzo[<i>a</i>,<i>h</i>]cyclotetradecene-κ^4^<i>N</i>)zirconium(IV) tetrahydrofuran hemisolvate
Corden, Jonathan P; Errington, William; Moore, Peter; Wallbridge, Malcolm G H; Acta Crystallographica Section C 55 (1999) 706–707; doi:10.1107/S0108270198018010

data_2008448
_publ_section_title
;Dichloro(2,3,6,8,11,12,15,17-octamethyl-5,9,14,18-tetraazadibenzo[<i>a</i>,<i>h</i>]cyclotetradecene-\k^4^<i>N</i>)zirconium(IV)
 tetrahydrofuran hemisolvate
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              706
_journal_page_last               707
_journal_paper_doi               10.1107/S0108270198018010
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Zr Cl2 (C26 H30 N4)], 0.5C4 H8 O'
_chemical_formula_moiety         'C26 H30 Cl2 N4 Zr, 0.5C4 H8 O'
_chemical_formula_sum            'C28 H34 Cl2 N4 O0.5 Zr'
_chemical_formula_weight         596.71
_chemical_name_systematic
;
 5,9,14,18-N-(2,3,6,8,11,12,15,17-octamethyl-5,9,14,18-
tetraazadibenzo-[a,h]-tetraazacyclotetradecene)-
dichlorozirconium(IV) tetrahydrofuran solvate(1/0.5)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                71.61(5)
_cell_angle_beta                 88.37(4)
_cell_angle_gamma                70.53(4)
_cell_formula_units_Z            2
_cell_length_a                   8.958(5)
_cell_length_b                   13.258(7)
_cell_length_c                   14.769(8)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.88
_cell_measurement_theta_min      1.86
_cell_volume                     1563.5(16)
_computing_cell_refinement       MADNES
_computing_data_collection       'MADNES (Pflugrath & Messerschmidt, 1992)'
_computing_data_reduction        'SHELXTL-Plus (Sheldrick, 1990)'
_computing_molecular_graphics    SHELXTL-Plus
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    SHELXTL-Plus
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.747
_diffrn_measured_fraction_theta_max 0.747
_diffrn_measurement_device_type  'Delft Instruments FAST TV area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.070
_diffrn_reflns_av_sigmaI/netI    0.2489
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6191
_diffrn_reflns_theta_full        24.88
_diffrn_reflns_theta_max         24.88
_diffrn_reflns_theta_min         1.86
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.545
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.421
_refine_diff_density_min         -0.289
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.709
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         4062
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      0.709
_refine_ls_R_factor_all          0.123
_refine_ls_R_factor_gt           0.051
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0304P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.117
_reflns_number_gt                1723
_reflns_number_total             4062
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf1287.cif
_cod_data_source_block           CF1287
_cod_original_cell_volume        1563.5(15)
_cod_original_formula_sum        'C28 H34 Cl2 N4 O0.50 Zr'
_cod_database_code               2008448