Solvothermal self-assembly of Cd(2+) coordination polymers with supramolecular networks involving N-donor ligands and aromatic dicarboxylates: synthesis, crystal structure and photoluminescence studies.
Rachuri, Yadagiri; Parmar, Bhavesh; Bisht, Kamal Kumar; Suresh, Eringathodi; Dalton transactions (Cambridge, England : 2003) 46 (2017) 3623–3630; doi:10.1039/c7dt00042a

data_7042070
_publ_section_title
;
 Solvothermal self-assembly of Cd(2+) coordination polymers with
 supramolecular networks involving N-donor ligands and aromatic
 dicarboxylates: synthesis, crystal structure and photoluminescence
 studies.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3623
_journal_page_last               3630
_journal_paper_doi               10.1039/c7dt00042a
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety         'C23 H23 Br Cd N6 O5'
_chemical_formula_sum            'C23 H23 Br Cd N6 O5'
_chemical_formula_weight         655.79
_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   mixed
_audit_creation_date             2017-01-24
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_audit_update_record
;
2017-02-08 deposited with the CCDC.
2017-02-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.011(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.256(3)
_cell_length_b                   15.191(4)
_cell_length_c                   17.208(4)
_cell_measurement_reflns_used    1512
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      2.37
_cell_measurement_theta_min      20.06
_cell_volume                     2674.4(12)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'BRUKER SMART APEX CCD DIFFARCTOMETER'
_diffrn_measurement_method       'OMEGA-PHI SCAN'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.1314
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            4680
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.790
_exptl_absorpt_coefficient_mu    2.354
_exptl_absorpt_correction_T_max  0.9117
_exptl_absorpt_correction_T_min  0.7341
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_description       PLATES
_exptl_crystal_F_000             1308
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.811
_refine_diff_density_min         -0.688
_refine_diff_density_rms         0.165
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         4680
_refine_ls_number_restraints     439
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.1514
_refine_ls_R_factor_gt           0.0899
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1082P)^2^+2.2166P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1996
_refine_ls_wR_factor_ref         0.2258
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2678
_reflns_number_total             4680
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt00042a2.cif
_cod_data_source_block           37ycpem_cp2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7042069--7042070.cif.
;
_cod_database_code               7042070
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.912
_shelx_estimated_absorpt_t_min   0.734
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 C19-C20A
 2.138 with sigma of 0.0001
 C19A-C20B
 2.138 with sigma of 0.0001
 C2AA-C12 \\sim C2AA-C12A
 with sigma of 0.001
 N4A-N5B \\sim N4-N5A
 with sigma of 0.001
 N5B-C20B \\sim N5A-C20A
 with sigma of 0.001
 C20B-N6A \\sim C20A-N6
 with sigma of 0.001
 N6-C19 \\sim N6A-C19A
 with sigma of 0.001
 C19A-N4A \\sim C19-N4
 with sigma of 0.001
 N4A-C20B \\sim N4-C20A
 with sigma of 0.001
 C12-C21A \\sim C21A-C14
 with sigma of 0.001
 C12A-C21 \\sim C21-C14A
 with sigma of 0.001
 C19-C20A \\sim C19A-C20B
 with sigma of 0.001
3. Restrained planarity
 N4A, C19A, N6A, C20B, N5B
 with sigma of 0.001
 N4, C19, N6, C20A, N5A
 with sigma of 0.001
4. Uiso/Uaniso restraints and constraints
Uanis(C12) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C15)
\\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C18) \\sim Ueq,
Uanis(N4) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(N6) \\sim Ueq, Uanis(C20A)
\\sim Ueq, Uanis(N5A) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C1AA) \\sim Ueq,
Uanis(C0AA) \\sim Ueq, Uanis(C12A) \\sim Ueq, Uanis(C17A) \\sim Ueq,
Uanis(C16A) \\sim Ueq, Uanis(C15A) \\sim Ueq, Uanis(C14A) \\sim Ueq,
Uanis(C13A) \\sim Ueq, Uanis(C18A) \\sim Ueq, Uanis(N4A) \\sim Ueq, Uanis(C19A)
\\sim Ueq, Uanis(N6A) \\sim Ueq, Uanis(C20B) \\sim Ueq, Uanis(N5B) \\sim Ueq,
Uanis(C21A) \\sim Ueq, Uanis(C1AB) \\sim Ueq, Uanis(C0AB) \\sim Ueq,
Uanis(C2AA) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 C12, C17, C16, H16, C15, C14, C13, C18, H18A, H18B, N4, C19, N6, C20A, N5A,
 C1AA, H1AA, H1AB, H1AC, C0AA, H0AA, H0AB, H0AC, C21A, H21D, H21E, H21F,
 H2AA, H2AB, C2AA
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C21, H21A, H21B, H21C, C12A, C17A, C16A, H16A, C15A, C14A, C13A, C18A, H18C,
 H18D, N4A, C19A, N6A, C20B, N5B, C1AB, H1AD, H1AE, H1AF, C0AB, H0AD,
 H0AE, H0AF, H2AC, H2AD
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: C12(0.5) C17(0.5) C16(0.5) H16(0.5) C15(0.5) C14(0.5) C13(0.5)
 C18(0.5) H18A(0.5) H18B(0.5) N4(0.5) C19(0.5) H19(0.5) N6(0.5) C20A(0.5)
 H20A(0.5) N5A(0.5) C21(0.5) H21A(0.5) H21B(0.5) H21C(0.5) C1AA(0.5)
 H1AA(0.5) H1AB(0.5) H1AC(0.5) C0AA(0.5) H0AA(0.5) H0AB(0.5) H0AC(0.5)
 C12A(0.5) C17A(0.5) C16A(0.5) H16A(0.5) C15A(0.5) C14A(0.5) C13A(0.5)
 C18A(0.5) H18C(0.5) H18D(0.5) N4A(0.5) C19A(0.5) H19A(0.5) N6A(0.5) C20B(0.5)
 H20B(0.5) N5B(0.5) C21A(0.5) H21D(0.5) H21E(0.5) H21F(0.5) C1AB(0.5)
 H1AD(0.5) H1AE(0.5) H1AF(0.5) C0AB(0.5) H0AD(0.5) H0AE(0.5) H0AF(0.5)
 H2AA(0.5) H2AB(0.5) H2AC(0.5) H2AD(0.5)
7.a Rotating group:
 O5(H5A,H5B)
7.b Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C18A(H18C,H18D), C2AA(H2AA,H2AB), C2AA(H2AC,H2AD)
7.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C7(H7), C9(H9), C10(H10), C16(H16), C19(H19),
 C20A(H20A), C16A(H16A), C19A(H19A), C20B(H20B)
7.d Fitted hexagon refined as free rotating group:
 C12(C17,C16,C15,C14,C13), C12A(C17A,C16A,C15A,C14A,C13A)
7.e Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C1AA(H1AA,H1AB,H1AC), C0AA(H0AA,H0AB,H0AC), C21A(H21D,
 H21E,H21F), C1AB(H1AD,H1AE,H1AF), C0AB(H0AD,H0AE,H0AF)
;
_shelx_res_checksum              57286
_olex2_submission_special_instructions 'No special instructions were received'