UV-induced single-crystal-to-single-crystal conversion from a coordination ladder to a two-dimensional network through intermolecular carbon-carbon coupling reaction
Chen, Jing-Min; Hou, Yi-Xuan; Zhou, Qian-Kun; Zhang, Hao; Liu, Dong; Dalton Trans.  (2017) –; doi:10.1039/C7DT01989K

data_7043499
_publ_section_title
;
 UV-induced single-crystal-to-single-crystal conversion from a
 coordination ladder to a two-dimensional network through intermolecular
 carbon-carbon coupling reaction
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT01989K
_journal_year                    2017
_chemical_formula_moiety         'C36 H28 Cd2 N4 O12'
_chemical_formula_sum            'C36 H28 Cd2 N4 O12'
_chemical_formula_weight         933.44
_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-2014/7
_audit_update_record
;
2017-06-27 deposited with the CCDC.
2017-06-30 downloaded from the CCDC.
;
_cell_angle_alpha                96.59(3)
_cell_angle_beta                 93.46(3)
_cell_angle_gamma                99.33(3)
_cell_formula_units_Z            2
_cell_length_a                   8.8826(18)
_cell_length_b                   14.431(3)
_cell_length_c                   14.620(3)
_cell_measurement_reflns_used    30316
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.518
_cell_measurement_theta_min      3.0213
_cell_volume                     1831.1(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    CRYSTALMAKER
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            30316
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.518
_diffrn_reflns_theta_min         2.887
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.230
_exptl_absorpt_correction_T_max  0.907
_exptl_absorpt_correction_T_min  0.862
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs, (Sheldrick 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.693
_exptl_crystal_description       block
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_refine_diff_density_max         3.351
_refine_diff_density_min         -1.084
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         8340
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0464
_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^)+(0.0221P)^2^+12.7669P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1101
_refine_ls_wR_factor_ref         0.1160
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7077
_reflns_number_total             8340
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt01989k2.cif
_cod_data_source_block           1552794
_cod_database_code               7043499
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.847
_shelx_estimated_absorpt_t_max   0.908
_shelx_res_checksum              79092