Reactivity of Difunctional Polar Monomers and Ethylene Copolymerization: A Comprehensive Account
Gaikwad, Shahaji R.; Deshmukh, Satej S.; Koshti, Vijay S.; Poddar, Suparna; Gonnade, Rajesh G.; Rajamohanan, Pattuparambil R.; Chikkali, Samir H.; Macromolecules 50 (2017) 5748–; doi:10.1021/acs.macromol.7b01356

data_1546583
_publ_section_title
;
 Reactivity of Difunctional Polar Monomers and Ethylene Copolymerization:
 A Comprehensive Account
;
_journal_issue                   15
_journal_name_full               Macromolecules
_journal_page_first              5748
_journal_paper_doi               10.1021/acs.macromol.7b01356
_journal_volume                  50
_journal_year                    2017
_chemical_formula_moiety
;
 C27 H30 N O8 P Pd S, 1.5(C H2 CL2), 0.25(C6H14)
;
_chemical_formula_sum            'C30 H36.5 Cl3 N O8 P Pd S'
_chemical_formula_weight         814.88
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 95.643(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.1958(7)
_cell_length_b                   21.7534(14)
_cell_length_c                   14.9104(8)
_cell_measurement_reflns_used    9462
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      34.36
_cell_measurement_theta_min      2.32
_cell_volume                     3613.8(4)
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Photon II CPAD Area Detector'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.923
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON II CPAD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_av_unetI/netI     0.0215
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.923
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            121766
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.923
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         34.509
_diffrn_reflns_theta_min         2.322
_diffrn_source                   'micro-focus sealed tube'
_diffrn_source_type              'Incoatech I\mS HB'
_exptl_absorpt_coefficient_mu    0.884
_exptl_absorpt_correction_T_max  0.941
_exptl_absorpt_correction_T_min  0.857
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(BRUKER, 2016)'
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             1662
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.070
_refine_diff_density_max         3.755
_refine_diff_density_min         -2.826
_refine_diff_density_rms         0.200
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         14153
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.0939
_refine_ls_R_factor_gt           0.0843
_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^)+(0.0891P)^2^+27.7821P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2271
_refine_ls_wR_factor_ref         0.2342
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12389
_reflns_number_total             14153
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ma7b01356_si_002.cif
_cod_data_source_block           mo_VSKPD_REPIT_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/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 1546583.cif.
;
_cod_original_formula_sum        'C30 H36.50 Cl3 N O8 P Pd S'
_cod_database_code               1546583
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.857
_shelx_estimated_absorpt_t_max   0.941
_shelx_res_checksum              5949
_shelx_hkl_checksum              5460