4,6-Dihydroxypyrimidine: a selective bridging ligand for controlled Group IV metal alkoxide structures
Boyle, Timothy J.; Rodriguez, Mark A.; Alam, Todd M.; Dalton Transactions  (2003) 4598–; doi:10.1039/b310087a

data_7013566
_publ_section_title
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 4,6-Dihydroxypyrimidine: a selective bridging ligand for controlled
 Group IV metal alkoxide structures
;
_journal_issue                   24
_journal_name_full               'Dalton Transactions'
_journal_page_first              4598
_journal_paper_doi               10.1039/b310087a
_journal_year                    2003
_chemical_formula_sum            'C38 H66 N4 O8 Zr2'
_chemical_formula_weight         889.39
_chemical_name_common            Zr2(DHP)(ONep)6(Py)2
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.761(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.757(13)
_cell_length_b                   9.969(7)
_cell_length_c                   28.15(2)
_cell_measurement_temperature    168(2)
_cell_volume                     4700(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      168(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0736
_diffrn_reflns_av_sigmaI/netI    0.0750
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            37427
_diffrn_reflns_theta_full        26.47
_diffrn_reflns_theta_max         26.47
_diffrn_reflns_theta_min         1.45
_exptl_absorpt_coefficient_mu    0.490
_exptl_absorpt_correction_T_max  0.9642
_exptl_absorpt_correction_T_min  0.9105
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS ver 2.03, Sheldrick (1999).'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1864
_exptl_crystal_size_max          .075
_exptl_crystal_size_min          .195
_refine_diff_density_max         0.664
_refine_diff_density_min         -0.373
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         9679
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.1160
_refine_ls_R_factor_gt           0.0633
_refine_ls_shift/su_max          0.277
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0635P)^2^+3.8264P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1271
_refine_ls_wR_factor_ref         0.1467
_reflns_number_gt                6109
_reflns_number_total             9679
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b310087a.txt
_cod_data_source_block           tjb131s
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        4701(6)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7013566