A simple chemical model for clathrate hydrate inhibition by polyvinylcaprolactam
John Davenport; Osama Musa; Martin Paterson; Marc-Oliver Piepenbrock; Katharina Fucke; Jonathan Steed; Chem.Commun. 47 (2011) 9891–; doi:10.1039/c1cc13556b

data_7106807
_publ_section_title
;
 A simple chemical model for clathrate hydrate inhibition by
 polyvinylcaprolactam
;
_journal_name_full               Chem.Commun.
_journal_page_first              9891
_journal_paper_doi               10.1039/c1cc13556b
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety         'C16 H28 N2 O2'
_chemical_formula_sum            'C16 H28 N2 O2'
_chemical_formula_weight         280.40
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.050(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.540(3)
_cell_length_b                   12.897(3)
_cell_length_c                   9.964(2)
_cell_measurement_reflns_used    6622
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.36
_cell_measurement_theta_min      2.20
_cell_volume                     1602.5(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_radiation_source         'Diamond Light Source, Didcot, UK'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.68890
_diffrn_reflns_av_R_equivalents  0.0716
_diffrn_reflns_av_sigmaI/netI    0.0625
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            15488
_diffrn_reflns_theta_full        27.37
_diffrn_reflns_theta_max         27.37
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.162
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.001
_refine_diff_density_max         0.295
_refine_diff_density_min         -0.214
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       0.24(2)
_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_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         3955
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0708
_refine_ls_R_factor_gt           0.0571
_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^)+(0.0792P)^2^+0.1857P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1499
_refine_ls_wR_factor_ref         0.1590
_reflns_number_gt                3085
_reflns_number_total             3955
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc13556b.txt
_cod_data_source_block           vcl
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7106807