Sunlight-driven photosalient effect of 1D coordination polymer and release of an elusive cyclobutane derivative
Dutta, Basudeb; Sinha, Chittaranjan; Mir, Mohammad Hedayetullah; Chemical Communications  (2019) –; doi:10.1039/C9CC06016B

data_7123994
_publ_section_title
;
 Sunlight-driven photosalient effect of 1D coordination polymer and
 release of an elusive cyclobutane derivative
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC06016B
_journal_year                    2019
_chemical_formula_sum            'C22 H19 N O4 Zn'
_chemical_formula_weight         426.75
_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   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-04-19 deposited with the CCDC.    2019-08-13 downloaded from the CCDC.
;
_cell_angle_alpha                74.239(3)
_cell_angle_beta                 70.908(3)
_cell_angle_gamma                87.139(3)
_cell_formula_units_Z            2
_cell_length_a                   7.8987(7)
_cell_length_b                   11.2682(10)
_cell_length_c                   11.2825(10)
_cell_measurement_reflns_used    7414
_cell_measurement_temperature    105(2)
_cell_measurement_theta_max      27.11
_cell_measurement_theta_min      2.34
_cell_volume                     912.44(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      105(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1173
_diffrn_reflns_av_unetI/netI     0.0832
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8010
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.335
_exptl_absorpt_coefficient_mu    1.375
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_description       NEEDLE
_exptl_crystal_F_000             440
_exptl_crystal_size_max          0.112
_exptl_crystal_size_mid          0.104
_exptl_crystal_size_min          0.098
_refine_diff_density_max         0.901
_refine_diff_density_min         -0.972
_refine_diff_density_rms         0.118
_refine_ls_extinction_coef       0.126(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         3141
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.968
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0473
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.2103P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1280
_refine_ls_wR_factor_ref         0.1293
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3027
_reflns_number_total             3141
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc06016b4.cif
_cod_data_source_block           HM_BD_ZG6_a
_cod_database_code               7123994
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              39076