Two novel multichromic coordination polymers based on a new flexible viologen ligand exhibiting photocontrolled luminescence properties and sensitive detection for ammonia
Wang, Hai Yu; Liu, Shuang; Fu, Chen; Zhang, Hong; CrystEngComm 21 (2019) 1635–; doi:10.1039/C8CE01948G

data_7232244
_publ_section_title
;
 Two novel multichromic coordination polymers based on a new flexible
 viologen ligand exhibiting photocontrolled luminescence properties and
 sensitive detection for ammonia
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              1635
_journal_paper_doi               10.1039/C8CE01948G
_journal_volume                  21
_journal_year                    2019
_chemical_formula_moiety         'C26 H20 Br2 Cd N2 O4, 2(H2 O)'
_chemical_formula_sum            'C26 H24 Br2 Cd N2 O6'
_chemical_formula_weight         732.69
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2018-05-22
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_audit_update_record
;
2018-12-26 deposited with the CCDC.
2019-01-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.350(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.729(7)
_cell_length_b                   11.895(6)
_cell_length_c                   16.192(8)
_cell_measurement_reflns_used    6579
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.97
_cell_measurement_theta_min      2.47
_cell_volume                     2593(2)
_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    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0505
_diffrn_reflns_av_unetI/netI     0.0516
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            17409
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.309
_diffrn_reflns_theta_min         1.513
_exptl_absorpt_coefficient_mu    3.970
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.877
_exptl_crystal_description       block
_exptl_crystal_F_000             1440
_refine_diff_density_max         1.909
_refine_diff_density_min         -3.107
_refine_diff_density_rms         0.205
_refine_ls_extinction_coef       0.0018(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         5834
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0824
_refine_ls_R_factor_gt           0.0689
_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^)+(0.1365P)^2^+13.0399P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2138
_refine_ls_wR_factor_ref         0.2257
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4636
_reflns_number_total             5834
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce01948g2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7232244--7232245.cif.'
_cod_database_code               7232244
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All O(H,H) groups
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 H2Wb-O2W
 0.84 with sigma of 0.01
3.a Riding coordinates:
 O2W(H2Wa), O1W(H1Wa), O1W(H1Wb)
3.b Riding coordinates and stretchable bonds:
 O1W(H2Wb)
3.c Secondary CH2 refined with riding coordinates:
 C3(H3a,H3b), C18(H18a,H18b)
3.d Aromatic/amide H refined with riding coordinates:
 C19(H19), C16(H16), C20(H20), C21(H21), C26(H26), C22(H22), C5(H5), C25(H25),
 C13(H13), C1(H1), C2(H2), C15(H15), C8(H8), C6(H6), C14(H14), C7(H7)
;
_shelx_res_checksum              38207
_olex2_submission_special_instructions 'No special instructions were received'