Isoreticular synthesis of 2D MOFs with rotating aryl rings
Hughes, Brianna C.; Murdock, Christopher R.; Jenkins, David M.; Inorganic Chemistry Frontiers 2 (2015) 1001–; doi:10.1039/C5QI00135H

data_4348973
_publ_section_title
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 Isoreticular synthesis of 2D MOFs with rotating aryl rings
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_journal_issue                   11
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              1001
_journal_paper_doi               10.1039/C5QI00135H
_journal_volume                  2
_journal_year                    2015
_chemical_formula_sum            'C30 H16 Ag Cl N9 O7'
_chemical_formula_weight         757.84
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
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2015-07-17 deposited with the CCDC.
2015-09-14 downloaded from the CCDC.
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_cell_angle_alpha                90.00
_cell_angle_beta                 103.600(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   28.682(17)
_cell_length_b                   7.981(5)
_cell_length_c                   29.940(18)
_cell_measurement_temperature    100(2)
_cell_volume                     6661(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1188
_diffrn_reflns_av_sigmaI/netI    0.0935
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            27593
_diffrn_reflns_theta_full        25.19
_diffrn_reflns_theta_max         25.19
_diffrn_reflns_theta_min         1.40
_exptl_absorpt_coefficient_mu    0.744
_exptl_absorpt_correction_T_max  0.9926
_exptl_absorpt_correction_T_min  0.8475
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3032
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_refine_diff_density_max         5.178
_refine_diff_density_min         -6.618
_refine_diff_density_rms         0.267
_refine_ls_extinction_coef       0.00037(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         5843
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.1810
_refine_ls_R_factor_gt           0.1321
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0331P)^2^+934.4604P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3117
_refine_ls_wR_factor_ref         0.3464
_reflns_number_gt                3561
_reflns_number_total             5843
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5qi00135h2.cif
_cod_data_source_block           Agrotbiph
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
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_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4348973