Side-chain boron difluoride formazanate polymers via ring-opening metathesis polymerization
Samantha Novoa; Joseph A. Paquette; Stephanie M. Barbon; Ryan R. Maar; Joe B. Gilroy; Journal of Materials Chemistry C 4 (2016) 3987–3994; doi:10.1039/C5TC03287C

data_7234721
_publ_section_title
;
 Side-chain boron difluoride formazanate polymers via ring-opening
 metathesis polymerization
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              3987
_journal_page_last               3994
_journal_paper_doi               10.1039/C5TC03287C
_journal_volume                  4
_journal_year                    2016
_chemical_formula_sum            'C26 H23 B F2 N4'
_chemical_formula_weight         440.29
_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'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 108.095(15)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.339(6)
_cell_length_b                   9.360(3)
_cell_length_c                   17.092(7)
_cell_measurement_reflns_used    9102
_cell_measurement_temperature    110
_cell_measurement_theta_max      30.25
_cell_measurement_theta_min      2.51
_cell_volume                     2180.5(15)
_computing_cell_refinement       SAINT
_computing_data_collection       Apex2
_computing_data_reduction        SAINT
_computing_molecular_graphics    NRCVAX
_computing_publication_material  cif2tables.py
_computing_structure_refinement  SHELXL-2014
_computing_structure_solution    SHELXT
_diffrn_ambient_temperature      110
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            'Bruker Apex2'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker Kappa Axis Apex2'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0511
_diffrn_reflns_av_unetI/netI     0.0375
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            124130
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.111
_diffrn_reflns_theta_min         3.116
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_correction_T_min  0.6895
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_description       Plate
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.363
_exptl_crystal_size_mid          0.207
_exptl_crystal_size_min          0.118
_refine_diff_density_max         0.700
_refine_diff_density_min         -0.706
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     382
_refine_ls_number_reflns         7495
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0985
_refine_ls_R_factor_gt           0.0622
_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^)+(0.0553P)^2^+1.9740P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1425
_refine_ls_wR_factor_ref         0.1621
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5189
_reflns_number_total             7495
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            J-Mater-Chem-C-2016-4-3987.cif
_cod_data_source_block           11
_cod_original_cell_volume        2180.5(14)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7234721
_shelx_estimated_absorpt_t_min   0.967
_shelx_estimated_absorpt_t_max   0.989
_shelx_res_checksum              45135
_shelx_hkl_checksum              39099