22 Space-group changes
Clemente, Dore Augusto; Marzotto, Armando; Acta Crystallographica Section B 59 (2003) 43–50; doi:10.1107/S0108768102022668

data_2103802
_publ_section_title
;
 22 Space-group changes
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              43
_journal_page_last               50
_journal_paper_doi               10.1107/S0108768102022668
_journal_volume                  59
_journal_year                    2003
_chemical_formula_sum            'C33 H57 Cl O6 Zr'
_chemical_formula_weight         676.46
_chemical_name_systematic
;
Chloro-tris(2,2,6,6-tetramethyl-3,5-heptanedionato)-zirconium(iv)
;
_space_group_IT_number           11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 117.68(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.679(5)
_cell_length_b                   18.263(7)
_cell_length_c                   10.973(5)
_cell_measurement_temperature    293(2)
_cell_volume                     1895.2(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.238
_diffrn_measured_fraction_theta_max 0.238
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0064
_diffrn_reflns_av_sigmaI/netI    0.0852
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            20610
_diffrn_reflns_theta_full        52.17
_diffrn_reflns_theta_max         52.17
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    0.397
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             720
_refine_diff_density_max         4.041
_refine_diff_density_min         -7.228
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.743
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     96
_refine_ls_number_reflns         5289
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.743
_refine_ls_R_factor_all          0.2218
_refine_ls_R_factor_gt           0.2207
_refine_ls_shift/su_max          90.043
_refine_ls_shift/su_mean         0.938
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+181.8093P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3946
_refine_ls_wR_factor_ref         0.3953
_reflns_number_gt                5255
_reflns_number_total             5289
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            an0613.cif
_cod_data_source_block           zexbuz01
_cod_original_cell_volume        1895.2(14)
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               2103802