Calcium complexes containing oxalamidinate ligands as catalysts for ε-caprolactone polymerization.
Huang, Tzu-Lun; Chen, Chi-Tien; Dalton transactions (Cambridge, England : 2003) 42 (2013) 9255–9262; doi:10.1039/c2dt32300a

data_7022318
_publ_section_title
;
 Calcium complexes containing oxalamidinate ligands as catalysts for
 \e-caprolactone polymerization.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9255
_journal_page_last               9262
_journal_paper_doi               10.1039/c2dt32300a
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C42 H82 Ca2 N8 O2 Si4'
_chemical_formula_sum            'C42 H82 Ca2 N8 O2 Si4'
_chemical_formula_weight         923.68
_space_group_IT_number           60
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_symmetry_space_group_name_Hall  '-P 2n 2ab'
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_cell_formula_units_Z            4
_cell_length_a                   15.3218(2)
_cell_length_b                   15.5131(2)
_cell_length_c                   23.0555(3)
_cell_measurement_reflns_used    14938
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.2401
_cell_measurement_theta_min      2.7961
_cell_volume                     5480.03(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
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_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.897
_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
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_diffrn_reflns_limit_h_max       21
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_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            29787
_diffrn_reflns_theta_full        26.00
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_diffrn_reflns_theta_min         3.07
_exptl_absorpt_coefficient_mu    0.334
_exptl_absorpt_correction_T_max  0.9547
_exptl_absorpt_correction_T_min  0.8642
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.120
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelpied
_exptl_crystal_F_000             2008
_exptl_crystal_size_max          0.45
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_exptl_crystal_size_min          0.14
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         6728
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0442
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1353
_refine_ls_wR_factor_ref         0.1429
_reflns_number_gt                4956
_reflns_number_total             6728
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt32300a.txt
_cod_data_source_block           complex7
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      Pbcn
_cod_database_code               7022318