Nitric Oxide Uncaging from a Hydrophobic Chromium(III) PhotoNORM: Visible and Near-Infrared Photochemistry in Biocompatible Polymer Disks.
Huang, Po-Ju; Garcia, John V.; Fenwick, Aidan; Wu, Guang; Ford, Peter C.; ACS omega 4 (2019) 9181–9187; doi:10.1021/acsomega.9b00592

data_4515016
_publ_section_title
;
 Nitric Oxide Uncaging from a Hydrophobic Chromium(III) PhotoNORM: Visible
 and Near-Infrared Photochemistry in Biocompatible Polymer Disks.
;
_journal_issue                   5
_journal_name_full               'ACS omega'
_journal_page_first              9181
_journal_page_last               9187
_journal_paper_doi               10.1021/acsomega.9b00592
_journal_volume                  4
_journal_year                    2019
_chemical_formula_sum            'C25 H38 B Cl2 Cr F4 N6 O4'
_chemical_formula_weight         696.32
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                80.745(4)
_cell_angle_beta                 73.030(4)
_cell_angle_gamma                79.087(4)
_cell_formula_units_Z            2
_cell_length_a                   9.1893(11)
_cell_length_b                   11.7329(14)
_cell_length_c                   15.259(2)
_cell_measurement_reflns_used    586
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.9
_cell_measurement_theta_min      1.38
_cell_volume                     1535.3(3)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker Kappa Apex'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0247
_diffrn_reflns_av_unetI/netI     0.0548
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            11331
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.301
_diffrn_reflns_theta_min         1.779
_exptl_absorpt_coefficient_mu    0.613
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6737
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            pale_orange
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_description       plate
_exptl_crystal_F_000             722
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.069
_refine_diff_density_min         -0.974
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         6835
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0762
_refine_ls_R_factor_gt           0.0495
_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^)+(0.0587P)^2^+1.9378P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1204
_refine_ls_wR_factor_ref         0.1343
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5060
_reflns_number_total             6835
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ao9b00592_si_004.cif
_cod_data_source_block           06232014_1_0m
_cod_database_code               4515016
_shelx_estimated_absorpt_t_min   0.887
_shelx_estimated_absorpt_t_max   0.970
_shelxl_version_number           2014-3
_shelx_res_checksum              81656
_shelx_hkl_checksum              7030