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_7227434
_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_sum            'C64 H64 N4 Ni2 O10'
_chemical_formula_weight         1166.61
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 94.27(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.313(4)
_cell_length_b                   8.5080(17)
_cell_length_c                   30.830(6)
_cell_measurement_reflns_used    99643
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.270
_cell_measurement_theta_min      1.552
_cell_volume                     5574.9(19)
_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    SHELXS
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.822
_diffrn_measurement_device_type  'ADSC Q210 CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.700
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_av_unetI/netI     0.0792
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.822
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            34671
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.822
_diffrn_reflns_theta_full        24.835
_diffrn_reflns_theta_max         33.270
_diffrn_reflns_theta_min         1.552
_diffrn_source                   'PLSII 2D bending magnet'
_exptl_absorpt_coefficient_mu    0.708
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_correction_T_min  0.957
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   HKL3000
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_description       block
_exptl_crystal_F_000             2448
_exptl_crystal_size_max          0.062
_exptl_crystal_size_mid          0.041
_exptl_crystal_size_min          0.035
_refine_diff_density_max         1.459
_refine_diff_density_min         -1.153
_refine_diff_density_rms         0.117
_refine_ls_extinction_coef       0.0176(11)
_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   1.010
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     851
_refine_ls_number_reflns         18478
_refine_ls_number_restraints     101
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.1578
_refine_ls_R_factor_gt           0.0774
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1424P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2061
_refine_ls_wR_factor_ref         0.2500
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8870
_reflns_number_total             18478
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ce02652d2.cif
_cod_data_source_block           NiC4DCsty_UV_24h
_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        5575(2)
_cod_database_code               7227434
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              67829