Single-crystal-to-single-crystal transformation of a coordination polymer from 2D to 3D by [2+2] photodimerization assisted with a coexisting flexible ligand
Lee, Jae Hwa; Park, Sungbin; Jeoung, Sungeun; Moon, Hoi Ri; CrystEngComm  (2017) –; doi:10.1039/C6CE02652D

data_7227435
_publ_section_title
;
 Single-crystal-to-single-crystal transformation of a coordination polymer
 from 2D to 3D by [2+2] photodimerization assisted with a coexisting
 flexible ligand
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C6CE02652D
_journal_year                    2017
_chemical_formula_moiety         'C32 H32 N2 Ni O5'
_chemical_formula_sum            'C32 H32 N2 Ni O5'
_chemical_formula_weight         583.30
_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'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-12-27 deposited with the CCDC.
2017-01-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 115.03(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.732(4)
_cell_length_b                   8.4040(17)
_cell_length_c                   18.827(4)
_cell_measurement_reflns_used    67052
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.341
_cell_measurement_theta_min      1.847
_cell_volume                     2685.5(12)
_computing_cell_refinement       HKL3000
_computing_data_collection       'PAL ADSC Quantum-210 ADX Program'
_computing_data_reduction        HKL3000
_computing_molecular_graphics    ORTEP
_computing_publication_material  CIFTAB
_computing_structure_refinement  SHELXL
_computing_structure_solution    SHELXT
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.947
_diffrn_measured_fraction_theta_max 0.745
_diffrn_measurement_device_type  'ADSC Q210 CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.650
_diffrn_reflns_av_R_equivalents  0.1010
_diffrn_reflns_av_unetI/netI     0.1057
_diffrn_reflns_Laue_measured_fraction_full 0.947
_diffrn_reflns_Laue_measured_fraction_max 0.745
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            37046
_diffrn_reflns_point_group_measured_fraction_full 0.947
_diffrn_reflns_point_group_measured_fraction_max 0.745
_diffrn_reflns_theta_full        22.955
_diffrn_reflns_theta_max         33.341
_diffrn_reflns_theta_min         1.847
_diffrn_source                   'PLSII 2D bending magnet'
_exptl_absorpt_coefficient_mu    0.603
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_correction_T_min  0.979
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   HKL3000
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_description       block
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.035
_exptl_crystal_size_mid          0.032
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.877
_refine_diff_density_min         -1.491
_refine_diff_density_rms         0.115
_refine_ls_extinction_coef       0.0165(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     497
_refine_ls_number_reflns         10138
_refine_ls_number_restraints     86
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.1407
_refine_ls_R_factor_gt           0.0629
_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^)+(0.0919P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1620
_refine_ls_wR_factor_ref         0.1917
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5330
_reflns_number_total             10138
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ce02652d2.cif
_cod_data_source_block           NiC4DCsty_UV_6h
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 
;
_cod_original_cell_volume        2685.5(11)
_cod_database_code               7227435
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              34514