Solvent-induced diversity of luminescent metal‒organic frameworks based on different secondary building units
Wang, Lu; Yang, Guo-Ping; Yan, Yang-Tian; Jin, Jing; Ning, Yan; Wang, Yao-Yu; RSC Adv. 7 (2017) 46125–; doi:10.1039/C7RA08188J

data_7229256
_publ_section_title
;
 Solvent-induced diversity of luminescent metal--organic frameworks based
 on different secondary building units
;
_journal_issue                   73
_journal_name_full               'RSC Adv.'
_journal_page_first              46125
_journal_paper_doi               10.1039/C7RA08188J
_journal_volume                  7
_journal_year                    2017
_chemical_formula_moiety         '0.25(C84 H44 Cd8 O56 S8), 3(C2 H8 N)'
_chemical_formula_sum            'C27 H35 Cd2 N3 O14 S2'
_chemical_formula_weight         914.52
_chemical_name_systematic
;
 ? 
;
_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
_audit_creation_date             2016-11-12
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2016.11.07 svn.r3352 for OlexSys, GUI svn.r5261)
;
_audit_update_record
;
2017-07-13 deposited with the CCDC.
2017-09-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 129.716(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.442(7)
_cell_length_b                   21.243(9)
_cell_length_c                   11.468(4)
_cell_measurement_reflns_used    2427
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      3.00
_cell_volume                     3269(2)
_computing_cell_refinement       'SAINT V8.18C (?, 2016)'
_computing_data_reduction        'SAINT V8.18C (?, 2016)'
_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-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0715
_diffrn_reflns_av_unetI/netI     0.1135
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7522
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_min         1.795
_exptl_absorpt_coefficient_mu    1.502
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6842
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0625 before and 0.0440 after correction.
The Ratio of minimum to maximum transmission is 0.9175.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.858
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1832
_refine_diff_density_max         3.810
_refine_diff_density_min         -4.554
_refine_diff_density_rms         0.577
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.244
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         2913
_refine_ls_number_restraints     212
_refine_ls_restrained_S_all      1.227
_refine_ls_R_factor_all          0.1774
_refine_ls_R_factor_gt           0.0796
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2059
_refine_ls_wR_factor_ref         0.3130
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2053
_reflns_number_total             2913
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ra08188j2.cif
_cod_data_source_block           2
_cod_database_code               7229256
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 H3-H5A
 2.2 with sigma of 0.02
 H5B-H3
 2.2 with sigma of 0.02
 C8-N5
 1.4 with sigma of 0.02
 N5-C8A
 1.4 with sigma of 0.02
 C8A-C8
 2.4 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C3) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C6) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C8) \\sim Ueq, Uanis(N5) \\sim Ueq, Uanis(C8A) \\sim Ueq: with sigma of
0.001 and sigma for terminal atoms of 0.002
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: C8(0.5) H8A(0.5) H8B(0.5) H8C(0.5) N5(0.5) H5A(0.5) H5B(0.5)
 C8A(0.5) H8AA(0.5) H8AB(0.5) H8AC(0.5)
6.a Riding coordinates:
 C8(H8A,H8B,H8C), C8A(H8AA,H8AB,H8AC)
6.b Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B), N5(H5A,H5B)
6.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C3(H3), C7(H7), C6(H6), C12(H12), C9(H9)
6.d Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'