Interpenetrated Frameworks with Anisotropic Pore Structures from a Tetrahedral Pyridine Ligand
Geyer, Florian L.; Rominger, Frank; Vogtland, Maximilian; Bunz, Uwe H. F.; Crystal Growth & Design 15 (2015) 3539–; doi:10.1021/acs.cgd.5b00719

data_4513233
_publ_section_title
;
 Interpenetrated Frameworks with Anisotropic Pore Structures from a
 Tetrahedral Pyridine Ligand
;
_journal_issue                   7
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              3539
_journal_paper_doi               10.1021/acs.cgd.5b00719
_journal_volume                  15
_journal_year                    2015
_chemical_formula_sum            'C52 H31 Cu N6 O6 Si'
_chemical_formula_weight         927.46
_chemical_name_common            '1*Cu(NO3)2 in manuscript'
_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
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
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_cell_angle_gamma                90
_cell_formula_units_Z            8
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_cell_length_b                   31.278(9)
_cell_length_c                   34.900(10)
_cell_measurement_reflns_used    5366
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      17.81
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_cell_volume                     29567(15)
_computing_cell_refinement       'Bruker SAINT'
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_computing_publication_material  'Bruker SHELXTL'
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_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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
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_diffrn_reflns_av_unetI/netI     0.1587
_diffrn_reflns_laue_measured_fraction_full 0.988
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_diffrn_reflns_limit_h_max       23
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_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            58084
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        18.059
_diffrn_reflns_theta_max         18.059
_diffrn_reflns_theta_min         0.994
_exptl_absorpt_coefficient_mu    0.174
_exptl_absorpt_correction_T_max  0.9322
_exptl_absorpt_correction_T_min  0.5957
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Sheldrick, G. M. (2008). <i>SADABS</i>. University of G\"ottingen, Germany.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    0.417
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             3808
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_refine_diff_density_max         0.879
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         10150
_refine_ls_number_restraints     431
_refine_ls_restrained_S_all      1.273
_refine_ls_R_factor_all          0.2011
_refine_ls_R_factor_gt           0.1333
_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          0.3787
_refine_ls_wR_factor_ref         0.4249
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4587
_reflns_number_total             10150
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cg5b00719_si_002.cif
_cod_data_source_block           fge15_sq
_cod_depositor_comments
'Adding full bibliography for 4513232--4513239.cif.'
_cod_database_code               4513233
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_shelx_estimated_absorpt_t_min   0.923
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_shelx_hkl_checksum              81856
_shelx_fab_checksum              80586