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_4515015
_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            'C26 H44 Cl3 Cr N4 O2'
_chemical_formula_weight         603.00
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 116.871(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   27.500(2)
_cell_length_b                   6.4888(5)
_cell_length_c                   18.2253(13)
_cell_measurement_reflns_used    1026
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      38.4
_cell_measurement_theta_min      3.28
_cell_volume                     2901.0(4)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_av_unetI/netI     0.0365
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            9594
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.135
_diffrn_reflns_theta_min         1.660
_exptl_absorpt_coefficient_mu    0.701
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6414
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            purple_brown
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_description       block
_exptl_crystal_F_000             1276
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.810
_refine_diff_density_min         -0.863
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3205
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.202
_refine_ls_R_factor_all          0.0775
_refine_ls_R_factor_gt           0.0639
_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^)+(0.0279P)^2^+19.1120P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1361
_refine_ls_wR_factor_ref         0.1425
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2649
_reflns_number_total             3205
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ao9b00592_si_002.cif
_cod_data_source_block           09112014_new_0m
_cod_database_code               4515015
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.873
_shelx_estimated_absorpt_t_max   0.966
_shelx_res_checksum              10089
_shelx_hkl_checksum              18610