Ring opening polymerization of lactides and lactones by multimetallic alkyl zinc complexes derived from the acids Ph2C(X)CO2H (X = OH, NH2)
Al-Khafaji, Yahya F.; Elsegood, Mark R. J.; Frese, Josef W. A.; Redshaw, Carl; RSC Adv. 7 (2017) 4510–; doi:10.1039/C6RA26746G

data_7227443
_publ_section_title
;
 Ring opening polymerization of lactides and lactones by multimetallic
 alkyl zinc complexes derived from the acids Ph2C(X)CO2H (X = OH, NH2)
;
_journal_issue                   8
_journal_name_full               'RSC Adv.'
_journal_page_first              4510
_journal_paper_doi               10.1039/C6RA26746G
_journal_volume                  7
_journal_year                    2017
_chemical_formula_moiety         'C4 H6 Cl2 N2 Zn'
_chemical_formula_sum            'C4 H6 Cl2 N2 Zn'
_chemical_formula_weight         218.38
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-11-11 deposited with the CCDC.
2016-12-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.7113(11)
_cell_length_b                   9.9296(8)
_cell_length_c                   6.5812(6)
_cell_measurement_reflns_used    4598
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      31.39
_cell_measurement_theta_min      3.21
_cell_volume                     830.67(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX 2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker APEX 2 CCD diffractometer'
_diffrn_measurement_method       '\w rotation with narrow frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_av_unetI/netI     0.0177
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            9419
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.711
_diffrn_reflns_theta_min         3.205
_exptl_absorpt_coefficient_mu    3.518
_exptl_absorpt_correction_T_max  0.401
_exptl_absorpt_correction_T_min  0.154
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2004/1, Sheldrick, G.M., (2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.746
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             432
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: acetonitrile'
_exptl_crystal_size_max          0.750
_exptl_crystal_size_mid          0.360
_exptl_crystal_size_min          0.260
_refine_diff_density_max         0.356
_refine_diff_density_min         -0.304
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       0.0047(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014)'
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     48
_refine_ls_number_reflns         1440
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0236
_refine_ls_R_factor_gt           0.0199
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0326P)^2^+0.1445P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0535
_refine_ls_wR_factor_ref         0.0550
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1284
_reflns_number_total             1440
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ra26746g2.cif
_cod_data_source_block           ZnCl2_NCMe_2
_cod_database_code               7227443
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.178
_shelx_estimated_absorpt_t_max   0.462
_shelx_res_checksum              76215