Copper cyanide polymers with controllable dimensions modulated by rigid and flexible bis-(imidazole) ligands: synthesis, crystal structure and fluorescence properties
Xu, Hui; Zhou, Bo-Yu; Yu, Kai; Su, Zhan-Hua; Zhou, Bai-Bin; Su, Zhong-Min; CrystEngComm 21 (2019) 1242–; doi:10.1039/C8CE01769G

data_7232193
_publ_section_title
;
 Copper cyanide polymers with controllable dimensions modulated by rigid
 and flexible bis-(imidazole) ligands: synthesis, crystal structure and
 fluorescence properties
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              1242
_journal_paper_doi               10.1039/C8CE01769G
_journal_volume                  21
_journal_year                    2019
_chemical_formula_moiety         'C34 H42 Cu3 N16'
_chemical_formula_sum            'C34 H42 Cu3 N16'
_chemical_formula_weight         865.49
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-01-25 deposited with the CCDC.
2019-01-10 downloaded from the CCDC.
;
_cell_angle_alpha                88.4500(10)
_cell_angle_beta                 80.9560(10)
_cell_angle_gamma                86.5680(10)
_cell_formula_units_Z            2
_cell_length_a                   8.0872(5)
_cell_length_b                   10.2331(6)
_cell_length_c                   23.4179(13)
_cell_measurement_reflns_used    4588
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.35
_cell_measurement_theta_min      2.19
_cell_volume                     1910.17(19)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0272
_diffrn_reflns_av_sigmaI/netI    0.0501
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            17744
_diffrn_reflns_theta_full        28.37
_diffrn_reflns_theta_max         28.37
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    1.704
_exptl_absorpt_correction_T_max  0.736
_exptl_absorpt_correction_T_min  0.627
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.536
_refine_diff_density_min         -0.376
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     481
_refine_ls_number_reflns         9251
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0766
_refine_ls_R_factor_gt           0.0447
_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^)+(0.0463P)^2^+0.9658P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0970
_refine_ls_wR_factor_ref         0.1096
_reflns_number_gt                6365
_reflns_number_total             9557
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8ce01769g2.cif
_cod_data_source_block           32007
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/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 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7232190--7232194.cif.
;
_cod_database_code               7232193