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_7120048
_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         'C10 H10 Cu N3 O4, C H Cl3'
_chemical_formula_sum            'C11 H11 Cl3 Cu N3 O4'
_chemical_formula_weight         419.12
_chemical_name_systematic        Cu(OAc)2Dptz.(Chloroform)
_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                97.495(2)
_cell_angle_beta                 101.910(2)
_cell_angle_gamma                97.661(2)
_cell_formula_units_Z            2
_cell_length_a                   7.2492(11)
_cell_length_b                   8.0459(12)
_cell_length_c                   13.881(2)
_cell_measurement_reflns_used    4724
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      2.59
_cell_volume                     774.6(2)
_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 0.996
_diffrn_measured_fraction_theta_max 0.912
_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  0.0197
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9040
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.48
_diffrn_reflns_theta_min         2.59
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.946
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8292
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0822 before and 0.0312 after correction.
The Ratio of minimum to maximum transmission is 0.8292.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'clear dark violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.797
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             420
_exptl_crystal_size_max          0.654
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.116
_refine_diff_density_max         0.385
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     231
_refine_ls_number_reflns         3586
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0275
_refine_ls_R_factor_gt           0.0239
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0254P)^2^+0.3694P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0573
_refine_ls_wR_factor_ref         0.0589
_reflns_number_gt                3252
_reflns_number_total             3586
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7cc02492d11.cif
_cod_data_source_block           solve1
_cod_database_code               7120048
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All Cl(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: Cl1A(0.449) Cl2A(0.449) Cl3A(0.449) Cl1B(0.551) Cl2B(0.551)
 Cl3B(0.551)
3.a Aromatic/amide H refined with riding coordinates:
 C51(H51), C41(H41), C21(H21), C11(H11)
3.b Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C4(H4A,H4B,H4C)
;
_olex2_submission_original_sample_id cxb_CuOAcBptz_CF
_olex2_submission_special_instructions 'No special instructions were received'