Charge, adsorption, water stability and bandgap tuning of an anionic Cd(ii) porphyrinic metal-organic framework.
Li, Qi; Luo, Yanping; Ding, Yue; Wang, Yina; Wang, Yuxin; Du, Hongbin; Yuan, Rongxin; Bao, Jianchun; Fang, Min; Wu, Yong; Dalton transactions (Cambridge, England : 2003) 48 (2019) 8678–8692; doi:10.1039/c9dt00478e

data_7700027
_publ_section_title
;
 Charge, adsorption, water stability and bandgap tuning of an anionic
 Cd(ii) porphyrinic metal-organic framework.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8678
_journal_page_last               8692
_journal_paper_doi               10.1039/c9dt00478e
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety
Cd3.2(C48H26O8N4)2(NH2(CH3)2)1.6(H2O)2.5(C3H7NO)5
_chemical_formula_sum            'C114.2 H98.8 Cd3.2 N14.6 O23.5'
_chemical_formula_weight         2411.35
_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_method           SHELXL-2018/3
_audit_update_record
;
2019-04-26 deposited with the CCDC.    2019-05-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.351(8)
_cell_angle_gamma                90
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_cell_length_c                   30.078(8)
_cell_measurement_reflns_used    9314
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      2.55
_cell_volume                     5629(3)
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_computing_data_collection       'APEX2 (Bruker, 2005)'
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_computing_molecular_graphics    SHELXTL
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_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0628
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_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
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_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       35
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_diffrn_reflns_point_group_measured_fraction_full 0.983
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_diffrn_reflns_theta_max         25.024
_diffrn_reflns_theta_min         3.073
_exptl_absorpt_coefficient_mu    0.675
_exptl_crystal_colour            purple
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_exptl_crystal_description       block
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_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.220
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_refine_diff_density_min         -0.933
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_refine_ls_extinction_coef       0.0033(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     387
_refine_ls_number_reflns         4906
_refine_ls_number_restraints     190
_refine_ls_restrained_S_all      1.138
_refine_ls_R_factor_all          0.1075
_refine_ls_R_factor_gt           0.0951
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1687P)^2^+18.6021P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2695
_refine_ls_wR_factor_ref         0.2837
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3749
_reflns_number_total             4906
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt00478e2.cif
_cod_data_source_block           2_sq
_cod_depositor_comments
'Adding full bibliography for 7700026--7700027.cif.'
_cod_original_cell_volume        5628(3)
_cod_original_formula_sum        'C114.20 H98.80 Cd3.20 N14.60 O23.50'
_cod_database_code               7700027
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.833
_shelx_estimated_absorpt_t_max   0.866
_shelx_res_checksum              54082
_shelx_fab_checksum              62501