pH-controlled crystal growth of copper/gemini surfactant complexes with bipyridine groups
Yao, Junyao; Chen, Qibin; Sheng, Yujie; Kai, Aiting; Liu, Honglai; CrystEngComm 19 (2017) 5835–5843; doi:10.1039/c7ce01251a

data_1546821
_publ_section_title
;
 pH-controlled crystal growth of copper/gemini surfactant complexes
 with bipyridine groups
;
_journal_coden_ASTM              CRECF4
_journal_issue                   39
_journal_name_full               CrystEngComm
_journal_page_first              5835
_journal_page_last               5843
_journal_paper_doi               10.1039/c7ce01251a
_journal_volume                  19
_journal_year                    2017
_chemical_formula_moiety         'C80 H144 Br Cu N8, 5(Br), 5(H2 O)'
_chemical_formula_sum            'C80 H154 Br6 Cu N8 O5'
_chemical_formula_weight         1851.11
_space_group_IT_number           2
_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
;
2017-07-04 deposited with the CCDC.
2017-08-24 downloaded from the CCDC.
;
_cell_angle_alpha                79.223(3)
_cell_angle_beta                 89.723(4)
_cell_angle_gamma                82.329(3)
_cell_formula_units_Z            2
_cell_length_a                   9.4175(5)
_cell_length_b                   17.1528(9)
_cell_length_c                   28.9801(16)
_cell_measurement_reflns_used    9944
_cell_measurement_temperature    143(2)
_cell_measurement_theta_max      69.30
_cell_measurement_theta_min      2.65
_cell_volume                     4556.6(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      143(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1011
_diffrn_reflns_av_unetI/netI     0.0767
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            14818
_diffrn_reflns_theta_full        64.00
_diffrn_reflns_theta_max         64.00
_diffrn_reflns_theta_min         2.65
_exptl_absorpt_coefficient_mu    3.795
_exptl_absorpt_correction_T_max  0.8043
_exptl_absorpt_correction_T_min  0.4386
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   twinabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1938
_exptl_crystal_recrystallization_method 'Vapour deposition'
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.156
_refine_diff_density_min         -0.874
_refine_diff_density_rms         0.162
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     913
_refine_ls_number_reflns         14818
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.1011
_refine_ls_R_factor_gt           0.0919
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0836P)^2^+47.6866P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2301
_refine_ls_wR_factor_ref         0.2348
_reflns_number_gt                13333
_reflns_number_total             14818
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ce01251a2.cif
_cod_data_source_block           965800
_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 
;
_cod_original_sg_symbol_H-M      'P-1 '
_cod_database_code               1546821