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_7229258
_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         'C21 H14 Cd O7'
_chemical_formula_sum            'C21 H14 Cd O7'
_chemical_formula_weight         490.73
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2017-02-27
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_audit_update_record
;
2017-07-13 deposited with the CCDC.
2017-09-06 downloaded from the CCDC.
;
_cell_angle_alpha                65.420(8)
_cell_angle_beta                 83.016(8)
_cell_angle_gamma                85.505(9)
_cell_formula_units_Z            2
_cell_length_a                   7.079(4)
_cell_length_b                   11.288(6)
_cell_length_c                   13.130(7)
_cell_measurement_reflns_used    2232
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      28.102
_cell_measurement_theta_min      3.179
_cell_volume                     946.6(9)
_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)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_av_unetI/netI     0.0504
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4962
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.682
_diffrn_reflns_theta_min         1.714
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.195
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6349
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0467 before and 0.0357 after correction.
The Ratio of minimum to maximum transmission is 0.8514.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.722
_exptl_crystal_description       block
_exptl_crystal_F_000             488
_refine_diff_density_max         2.341
_refine_diff_density_min         -2.805
_refine_diff_density_rms         0.462
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.339
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         3492
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.340
_refine_ls_R_factor_all          0.0993
_refine_ls_R_factor_gt           0.0744
_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          0.2107
_refine_ls_wR_factor_ref         0.2995
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2995
_reflns_number_total             3492
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ra08188j2.cif
_cod_data_source_block           3
_cod_database_code               7229258
_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. Uiso/Uaniso restraints and constraints
Uanis(C11) \\sim Ueq, Uanis(C9) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(O1) \\sim Ueq, Uanis(C5) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C20) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Riding coordinates:
 O6(H6), O7(H7A,H7B)
3.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C3(H3), C16(H16), C21(H21), C20(H20), C17(H17), C10(H10), C13(H13),
 C14(H14), C7(H7), C5(H5)
;
_shelx_fab_checksum              87427
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'