A series of five-coordinated copper coordination polymers for efficient degradation of organic dyes under visible light irradiation
Shi, Lu-Lu; Zheng, Tian-Rui; Li, Min; Qian, Lin-Lu; Li, Bao-Long; Li, Hai-Yan; RSC Adv. 7 (2017) 23432–; doi:10.1039/C7RA03268D

data_7228146
_publ_section_title
;
 A series of five-coordinated copper coordination polymers for efficient
 degradation of organic dyes under visible light irradiation
;
_journal_issue                   38
_journal_name_full               'RSC Adv.'
_journal_page_first              23432
_journal_paper_doi               10.1039/C7RA03268D
_journal_volume                  7
_journal_year                    2017
_chemical_formula_moiety         'C36 H32 Cu2 N4 O8,H2O'
_chemical_formula_sum            'C36 H34 Cu2 N4 O9'
_chemical_formula_weight         793.75
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2017-03-16
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2016.11.07 svn.r3352 for OlexSys, GUI svn.r5261)
;
_audit_update_record
;
2017-03-16 deposited with the CCDC.
2017-04-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.520(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.2620(3)
_cell_length_b                   21.1852(5)
_cell_length_c                   15.7859(4)
_cell_measurement_reflns_used    3184
_cell_measurement_temperature    223.00(10)
_cell_measurement_theta_max      73.1890
_cell_measurement_theta_min      4.8150
_cell_volume                     3402.38(16)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      223.00(10)
_diffrn_detector_area_resol_mean 10.4471
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
  1 omega  -28.00   36.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.2343   37.0000 -180.0000 64

  2 omega  -42.00   15.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.2343   37.0000  -30.0000 57

  3 omega   11.00  108.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       40.2343   57.0000  -90.0000 97

  4 omega   -4.00   37.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       40.2343  -99.0000  120.0000 41

  5 omega   86.00  165.00   1.0000   13.3300
omega____ theta____ kappa____ phi______ frames
    -      105.9522   45.0000  -30.0000 79

  6 omega   29.00   57.00   1.0000   13.3300
omega____ theta____ kappa____ phi______ frames
    -      105.9522  -30.0000  -30.0000 28

  7 omega  104.00  164.00   1.0000   13.3300
omega____ theta____ kappa____ phi______ frames
    -      105.9522  111.0000 -180.0000 60

  8 omega   29.00  138.00   1.0000   13.3300
omega____ theta____ kappa____ phi______ frames
    -      105.9522  -77.0000 -180.0000 109

  9 omega   31.00   87.00   1.0000   13.3300
omega____ theta____ kappa____ phi______ frames
    -      105.9522  -30.0000  150.0000 56

 10 omega   75.00  149.00   1.0000   13.3300
omega____ theta____ kappa____ phi______ frames
    -      105.9522   30.0000  -60.0000 74
;
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0023319000
_diffrn_orient_matrix_UB_12      0.0266814000
_diffrn_orient_matrix_UB_13      0.0909157000
_diffrn_orient_matrix_UB_21      0.0620035000
_diffrn_orient_matrix_UB_22      0.0615535000
_diffrn_orient_matrix_UB_23      -0.0280071000
_diffrn_orient_matrix_UB_31      -0.1380605000
_diffrn_orient_matrix_UB_32      0.0281854000
_diffrn_orient_matrix_UB_33      -0.0252303000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_av_unetI/netI     0.0391
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6089
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        66.601
_diffrn_reflns_theta_max         66.601
_diffrn_reflns_theta_min         4.174
_diffrn_source                   'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.072
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56962
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_description       block
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.763
_refine_diff_density_min         -0.566
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         2999
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0460
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0848P)^2^+2.9813P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1238
_refine_ls_wR_factor_ref         0.1299
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2610
_reflns_number_total             2999
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ra03268d2.cif
_cod_data_source_block           4
_cod_original_cell_volume        3402.37(15)
_cod_database_code               7228146
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 H5'-C5'
 0.93 with sigma of 0.02
 H4'-C4'
 0.93 with sigma of 0.02
3. Others
 Fixed Sof: H4A(0.6) H4B(0.4) H4'(0.6) H5'(0.6) C7'(0.6) N1'(0.6) C4'(0.6)
 C5'(0.6) N2'(0.6) C8'(0.6) H8'A(0.6) H8'B(0.6) H8'C(0.6) C7(0.4) N1(0.4)
 C6(0.4) H6(0.4) C5(0.4) H5(0.4) N2(0.4) C8(0.4) H8A(0.4) H8B(0.4) H8C(0.4)
 O6(0.25) O5(0.25)
4.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C15(H15A,H15B)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4A), C4(H4B), C12(H12), C13(H13), C17(H17), C18(H18),
 C6(H6), C5(H5)
4.c Fitted pentagon refined as free rotating group:
 C7'(N1',C4',C5',N2'), C7(N1,C6,C5,N2)
4.d Idealised Me refined as rotating group:
 C8'(H8'A,H8'B,H8'C), C8(H8A,H8B,H8C)
;
_shelx_shelxl_version_number     2016/6
_olex2_submission_special_instructions 'No special instructions were received'