Salen complexes of zirconium and hafnium: synthesis, structural characterization and polymerization studies
Mandal, Mrinmay; Ramkumar, Venkatachalam; Chakraborty, Debashis; Polymer Chemistry 10 (2019) 3444–; doi:10.1039/C8PY01750F

data_1550801
_publ_section_title
;
 Salen complexes of zirconium and hafnium: synthesis, structural
 characterization and polymerization studies
;
_journal_issue                   25
_journal_name_full               'Polymer Chemistry'
_journal_page_first              3444
_journal_paper_doi               10.1039/C8PY01750F
_journal_volume                  10
_journal_year                    2019
_chemical_formula_moiety         'C32 H20 Cl8 N4 O4 Zr'
_chemical_formula_sum            'C32 H20 Cl8 N4 O4 Zr'
_chemical_formula_weight         899.34
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_space_group_name_Hall           '-P 2ybc'
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_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
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_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2018-01-09 deposited with the CCDC.    2019-03-25 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 105.4610(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
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_cell_length_b                   12.5483(4)
_cell_length_c                   13.5794(4)
_cell_measurement_reflns_used    7302
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.48
_cell_measurement_theta_min      2.25
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_computing_cell_refinement       APEXII,Bruker,2004
_computing_data_collection       APEXII,Bruker,2004
_computing_data_reduction        SAINT,Bruker,2004
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
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_exptl_absorpt_coefficient_mu    1.009
_exptl_absorpt_correction_T_max  0.934
_exptl_absorpt_correction_T_min  0.834
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker,2004)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.777
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
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_refine_ls_R_factor_all          0.0356
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_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0198P)^2^+3.2436P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0558
_refine_ls_wR_factor_ref         0.0608
_reflns_number_gt                7061
_reflns_number_total             8358
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8py01750f2.cif
_cod_data_source_block           Zr3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 1550799--1550804.cif.
;
_cod_original_cell_volume        3362.35(18)
_cod_original_sg_symbol_Hall     '-P 2ybc '
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1550801