Diamondoid framework solid with Sn(OCH~3~)~2~‒tetrapyridylporphyrin linkers, Cu^I^ nodes and [Cu^I^Cl~2~]^{-^} counter-ions
Titi, Hatem M.; Goldberg, Israel; Acta Crystallographica Section C 71 (2015) –; doi:10.1107/S2053229615013327

data_2020059
_publ_section_title
;
 Diamondoid framework solid with Sn(OCH~3~)~2~--tetrapyridylporphyrin
 linkers, Cu^I^ nodes and [Cu^I^Cl~2~]^{-^} counter-ions
;
_journal_coeditor_code           YO3011
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229615013327
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Cu Sn (C40 H24 N8) (C1 H3 O1)2] [Cu Cl2]'
_chemical_formula_moiety         'C42 H30 Cu N8 O2 Sn +, Cl2 Cu -'
_chemical_formula_sum            'C42 H30 Cl2 Cu2 N8 O2 Sn'
_chemical_formula_weight         995.41
_chemical_name_systematic
;Poly[]bis(methanolato-\k<i>O</i>)[\m~5~-5,10,15,20-tetrakis(pyridin-4-yl)porphyrin-\k^8^1\k<i>N</i>^5^:1'\k<i>N</i>^10^:1''\k<i>N</i>^15^:1'''\k<i>N</i>^20^:2\k^4^<i>N</i>^21^,<i>N</i>^22^,<i>N</i>^23^,<i>N</i>^24^]copper(I)tin(II)]
dichloridocuprate(I)],
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90
_cell_angle_beta                 93.2770(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.3340(2)
_cell_length_b                   15.9714(4)
_cell_length_c                   25.3074(7)
_cell_measurement_reflns_used    6950
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      2.06
_cell_volume                     4170.12(18)
_computing_cell_refinement
;
Saint, Bruker-AXS (Bruker, 2008)
;
_computing_data_collection
;
Apex2, Bruker-AXS (Bruker, 2008)
;
_computing_data_reduction
;
Saint, Bruker-AXS (Bruker, 2008)
;
_computing_molecular_graphics
;
MERCURY, Crystal Structure Visualization Software (Macrae <i>et al.</i>,
2006)
;
_computing_publication_material
;
SHELXL-2014/7 (Sheldrick, 2015b)
;
_computing_structure_refinement
;
SHELXL-2014/7 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXTL-2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 1.75
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'ApexDuo, Bruker-AXS'
_diffrn_measurement_method       '1 deg. \f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            35433
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.055
_exptl_absorpt_coefficient_mu    1.779
_exptl_absorpt_correction_T_max  0.842
_exptl_absorpt_correction_T_min  0.776
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Sadabs, Bruker-AXS (Bruker, 2001)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_description       plate
_exptl_crystal_F_000             1984
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_platon_squeeze_details
;
 A mixture of the water+methanol crystallization solvent.
;
_refine_diff_density_max         3.041
_refine_diff_density_min         -2.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     519
_refine_ls_number_reflns         8510
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0499
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0567P)^2^+27.5733P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1304
_refine_ls_wR_factor_ref         0.1353
_reflns_number_gt                6906
_reflns_number_total             8510
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            yo3011sup1.cf
_cod_data_source_block           I
_cod_database_code               2020059
_shelx_estimated_absorpt_t_min   0.776
_shelx_estimated_absorpt_t_max   0.842
_shelx_res_checksum              58966
_cod_database_fobs_code 2020059