Peculiar phenomena of structural transformations triggered from a nickel coordination polymer
Kang, Meng; Yang, Guo-Ping; Hou, Lei; Wu, Wei-Ping; Wu, Yun-Long; Wang, Yao-Yu; CrystEngComm 17 (2015) 1839–; doi:10.1039/C4CE02333A

data_7219261
_publ_section_title
;
 Peculiar phenomena of structural transformations triggered from a nickel
 coordination polymer
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              1839
_journal_paper_doi               10.1039/C4CE02333A
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C30 H20 N3 Ni O6'
_chemical_formula_weight         577.20
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-04-23 deposited with the CCDC.
2015-01-12 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 104.229(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.331(3)
_cell_length_b                   33.859(7)
_cell_length_c                   10.827(2)
_cell_measurement_temperature    296(2)
_cell_volume                     5447.8(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0212
_diffrn_reflns_av_sigmaI/netI    0.0272
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            13351
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.50
_exptl_absorpt_coefficient_mu    0.761
_exptl_absorpt_correction_T_max  0.8385
_exptl_absorpt_correction_T_min  0.8039
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2376
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.972
_refine_diff_density_min         -0.667
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         4820
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0691
_refine_ls_R_factor_gt           0.0553
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1791P)^2^+6.2825P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1783
_refine_ls_wR_factor_ref         0.2238
_reflns_number_gt                4061
_reflns_number_total             4820
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce02333a2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7219261--7219264.cif.'
_cod_original_cell_volume        5447.5(18)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7219261