A well-defined magnesium enolate initiator for the living and highly syndioselective polymerisation of methylmethacrylateElectronic supplementary information (ESI) available: synthetic and polymerisation details. See http://www.rsc.org/suppdata/cc/b2/b201896a/
Dove, Andrew P.; Gibson, Vernon C.; Marshall, Edward L.; White, Andrew J. P.; Williams, David J.; Chemical Communications  (2002) 1208–; doi:10.1039/b201896a

data_7114367
_publ_section_title
;
 A well-defined magnesium enolate initiator for the living and highly
 syndioselective polymerisation of methylmethacrylateElectronic
 supplementary information (ESI) available: synthetic and polymerisation
 details. See http://www.rsc.org/suppdata/cc/b2/b201896a/
;
_journal_issue                   11
_journal_name_full               'Chemical Communications'
_journal_page_first              1208
_journal_paper_doi               10.1039/b201896a
_journal_year                    2002
_chemical_formula_sum            'C87 H124 Mg2 N4 O2'
_chemical_formula_weight         1306.52
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 111.481(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.803(2)
_cell_length_b                   15.4968(7)
_cell_length_c                   26.7677(12)
_cell_measurement_reflns_used    27
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      23.99
_cell_measurement_theta_min      10.72
_cell_volume                     8030.0(10)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      183(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0949
_diffrn_reflns_av_sigmaI/netI    0.0395
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            12278
_diffrn_reflns_theta_max         59.99
_diffrn_reflns_theta_min         2.28
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.619
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.081
_exptl_crystal_description       prisms
_exptl_crystal_F_000             2856
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.601
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       0.00075(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.027
_refine_ls_goodness_of_fit_obs   1.072
_refine_ls_matrix_type           full
_refine_ls_number_parameters     901
_refine_ls_number_reflns         11128
_refine_ls_number_restraints     115
_refine_ls_restrained_S_all      1.041
_refine_ls_restrained_S_obs      1.069
_refine_ls_R_factor_all          0.0790
_refine_ls_R_factor_obs          0.0596
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1050P)^2^+2.3288P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1686
_refine_ls_wR_factor_obs         0.1513
_reflns_number_observed          9227
_reflns_number_total             11880
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b201896a.txt
_cod_data_source_block           VG0187
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/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 2281 2013-09-26 08:29:07Z andrius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1050P)^2^+2.3288P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1050P)^2^+2.3288P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        8030.2(9)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C87 H124 N4 O2 Mg2'
_cod_database_code               7114367