The influence of different coordination environments on one-dimensional Cu(ii) coordination polymers for the photo-degradation of organic dyes.
Hussain, Navid; Bhardwaj, Vimal K.; Dalton transactions (Cambridge, England : 2003) 45 (2016) 7697–7707; doi:10.1039/c6dt00612d

data_7038881
_publ_section_title
;
 The influence of different coordination environments on one-dimensional
 Cu(ii) coordination polymers for the photo-degradation of organic dyes.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7697
_journal_page_last               7707
_journal_paper_doi               10.1039/c6dt00612d
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C19 H21 Cu3 N10 O15, N O3'
_chemical_formula_sum            'C19 H21 Cu3 N11 O18'
_chemical_formula_weight         882.09
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-04-28
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2015-06-03 deposited with the CCDC.
2016-03-24 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 93.022(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.3863(4)
_cell_length_b                   13.2194(7)
_cell_length_c                   30.5186(16)
_cell_measurement_temperature    296.15
_cell_volume                     2975.8(3)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1229
_diffrn_reflns_av_unetI/netI     0.0680
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            87331
_diffrn_reflns_theta_full        28.46
_diffrn_reflns_theta_max         28.46
_diffrn_reflns_theta_min         2.53
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.228
_exptl_absorpt_correction_T_max  0.513
_exptl_absorpt_correction_T_min  0.357
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; (sheldrick, 2003)'
_exptl_crystal_colour            'clear greenish green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.969
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1772
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         1.039
_refine_diff_density_min         -0.829
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     484
_refine_ls_number_reflns         7477
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.120
_refine_ls_R_factor_all          0.1166
_refine_ls_R_factor_gt           0.0682
_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^)+(0.0280P)^2^+16.0431P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1189
_refine_ls_wR_factor_ref         0.1332
_reflns_number_gt                5174
_reflns_number_total             7477
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt00612d2.cif
_cod_data_source_block           vb34c
_cod_depositor_comments
'Adding full bibliography for 7038878--7038881.cif.'
_cod_database_code               7038881
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Restrained distances
 O16-Cu2
 2.313 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O14) = Uanis(O18) = Uanis(O19) = Uanis(O13)
4. Others
 Sof(O13)=Sof(O14)=1-FVAR(1)
 Sof(O19)=Sof(O18)=FVAR(1)
5.a Rotating group:
 O12(H12B), O11(H11A,H11B), O10(H10B)
5.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C2(H2), C3(H3), C9(H9), C17(H17), C4(H4), C18(H18), C5(H5),
 C19(H19), C6(H6), C16(H16), C10(H10)
;
_olex2_submission_special_instructions 'No special instructions were received'