Novel Photo-Active Cd:1,4-Benzene Dicarboxylate Metal Organic Framework Templated by [Ru(II)(2,2’-bipyridine)3]2+: Synthesis and Photophysics of RWLC-5
Larsen, Randy W.; Mayers, Jacob M.; Wojtas, Lukasz; Dalton Trans.  (2017) –; doi:10.1039/C7DT02436C

data_7043996
_publ_section_title
;
 Novel Photo-Active Cd:1,4-Benzene Dicarboxylate Metal Organic Framework
 Templated by [Ru(II)(2,2&#x2019;-bipyridine)3]2+: Synthesis and
 Photophysics of RWLC-5
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT02436C
_journal_year                    2017
_chemical_absolute_configuration ad
_chemical_formula_moiety
'(Cd2 Cl2 C16 H8 O8), C30 H24 N6 Ru, 0.34(H2 O)'
_chemical_formula_sum            'C46 H32.68 Cd2 Cl2 N6 O8.34 Ru'
_chemical_formula_weight         1199.67
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2017-06-05
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_audit_update_record
;
2017-08-18 deposited with the CCDC.
2017-08-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.1042(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.4093(5)
_cell_length_b                   16.6908(4)
_cell_length_c                   14.8012(4)
_cell_measurement_reflns_used    8903
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.92
_cell_measurement_theta_min      4.24
_cell_volume                     4242.86(19)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      99.99
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON 100 CMOS'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  mirrors
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_unetI/netI     0.0246
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            31004
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         77.177
_diffrn_reflns_theta_min         3.693
_diffrn_source                   'INCOATEC Imus micro-focus source'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    12.511
_exptl_absorpt_correction_T_max  0.1852
_exptl_absorpt_correction_T_min  0.0504
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1255 before and 0.0638 after correction.
The Ratio of minimum to maximum transmission is 0.2721.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.878
_exptl_crystal_description       block
_exptl_crystal_F_000             2366
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.246
_exptl_crystal_size_min          0.207
_refine_diff_density_max         0.783
_refine_diff_density_min         -1.098
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       0.000202(13)
_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   1.119
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         4437
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.0251
_refine_ls_R_factor_gt           0.0247
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0291P)^2^+11.1779P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0622
_refine_ls_wR_factor_ref         0.0624
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4374
_reflns_number_total             4437
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt02436c2.cif
_cod_data_source_block           rwlc5
_cod_database_code               7043996
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.182
_shelx_estimated_absorpt_t_min   0.127
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Others
 Fixed Sof: O41(0.17)
3.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C15(H15), C16(H16), C23(H23), C24(H24), C25(H25), C26(H26),
 C29(H29), C30(H30), C31(H31), C32(H32), C35(H35), C36(H36), C37(H37), C38(H38)
;
_shelx_res_checksum              22991
_olex2_submission_special_instructions 'No special instructions were received'