Diverse cobalt(ii) coordination polymers for water/ethanol separation and luminescence for water sensing applications
Li, Guo-Bi; Yang, Qing-Yuan; Pan, Rong-Kai; Liu, Sheng-Gui; CrystEngComm 20 (2018) 3891–; doi:10.1039/C8CE00709H

data_7230856
_publ_section_title
;
 Diverse cobalt(ii) coordination polymers for water/ethanol separation and
 luminescence for water sensing applications
;
_journal_issue                   27
_journal_name_full               CrystEngComm
_journal_page_first              3891
_journal_paper_doi               10.1039/C8CE00709H
_journal_volume                  20
_journal_year                    2018
_chemical_formula_sum            'C46.6 H28 Cl2 Co N8 O10.6'
_chemical_formula_weight         999.40
_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
;
2018-03-30 deposited with the CCDC.
2018-06-11 downloaded from the CCDC.
;
_cell_angle_alpha                88.266(12)
_cell_angle_beta                 64.71(2)
_cell_angle_gamma                82.158(14)
_cell_formula_units_Z            1
_cell_length_a                   10.536(2)
_cell_length_b                   10.7340(14)
_cell_length_c                   10.9542(19)
_cell_measurement_reflns_used    2252
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      62.6817
_cell_measurement_theta_min      4.1445
_cell_volume                     1109.1(4)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SHELXTL'
_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      150(2)
_diffrn_detector_area_resol_mean 16.0855
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'Gemini S Ultra'
_diffrn_measurement_method       '\w and \p scan'
_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  0.0422
_diffrn_reflns_av_sigmaI/netI    0.0530
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5117
_diffrn_reflns_theta_full        63.07
_diffrn_reflns_theta_max         63.07
_diffrn_reflns_theta_min         4.16
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    4.751
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66321
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             509
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.573
_refine_diff_density_min         -1.149
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         3439
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0601
_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^)+(0.1496P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1802
_refine_ls_wR_factor_ref         0.2016
_reflns_number_gt                2732
_reflns_number_total             3439
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8ce00709h2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7230856--7230858.cif.'
_cod_original_cell_volume        1109.1(3)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C46.60 H28 Cl2 Co N8 O10.60'
_cod_database_code               7230856