Solvatochromism as a probe to observe the solvent exchange process in a 1-D porous coordination polymer with 1-D solvent accessible channels.
Barbour, Len; Bezuidenhout, Charl Xavier; Esterhuysen, Catharine; Chem. Commun.  (2017) –; doi:10.1039/C7CC02492D

data_7120049
_publ_section_title
;
 Solvatochromism as a probe to observe the solvent exchange process in a
 1-D porous coordination polymer with 1-D solvent accessible channels.
;
_journal_name_full               'Chem. Commun.'
_journal_paper_doi               10.1039/C7CC02492D
_journal_year                    2017
_chemical_formula_moiety         'C30 H30 Cu3 N9 O12, 3(C2 H3 N)'
_chemical_formula_sum            'C36 H39 Cu3 N12 O12'
_chemical_formula_weight         1022.41
_chemical_name_systematic        Cu(OAc)2Dptz.(Acetonitrile)
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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_date             2016-11-17
_audit_creation_method
;
Olex2 1.2
(compiled 2016.11.07 svn.r3352 for OlexSys, GUI svn.r5261)
;
_audit_update_record
;
2017-03-31 deposited with the CCDC.
2017-04-28 downloaded from the CCDC.
;
_cell_angle_alpha                106.491(2)
_cell_angle_beta                 91.394(2)
_cell_angle_gamma                96.740(2)
_cell_formula_units_Z            2
_cell_length_a                   8.0847(11)
_cell_length_b                   13.3748(18)
_cell_length_c                   20.979(3)
_cell_measurement_reflns_used    8800
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.302
_cell_measurement_theta_min      2.542
_cell_volume                     2156.2(5)
_computing_cell_refinement       'SAINT v8.27A (Bruker, 2012)'
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.15
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.910
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0194
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            22704
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.39
_diffrn_reflns_theta_min         2.03
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.540
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7880
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1112 before and 0.0294 after correction.
The Ratio of minimum to maximum transmission is 0.7880.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'clear light violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1044
_exptl_crystal_recrystallization_method 'Solvent exchange'
_exptl_crystal_size_max          0.729
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.132
_refine_diff_density_max         0.513
_refine_diff_density_min         -0.534
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         9839
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0288
_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^)+(0.0316P)^2^+1.3329P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0689
_refine_ls_wR_factor_ref         0.0743
_reflns_number_gt                7752
_reflns_number_total             9839
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7cc02492d11.cif
_cod_data_source_block           solve2
_cod_database_code               7120049
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C11(H11), C52(H52), C53(H53), C21(H21), C42(H42), C43(H43), C41(H41),
 C22(H22), C23(H23), C51(H51), C12(H12), C13(H13)
2.b Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C19(H19A,H19B,H19C), C25(H25A,H25B,
 H25C), C27(H27A,H27B,H27C), C29(H29A,H29B,H29C), C39(H39A,H39B,H39C), C35(H35A,
 H35B,H35C), C37(H37A,H37B,H37C)
;
_olex2_submission_original_sample_id cxb_CuOAcBptz_ACN
_olex2_submission_special_instructions 'No special instructions were received'