Coordination self-assembly through weak interactions in meso-dialkoxyphosphoryl-substituted zinc porphyrinates.
Nefedov, Sergey E.; Birin, Kirill P.; Bessmertnykh-Lemeune, Alla; Enakieva, Yulia Y.; Sinelshchikova, Anna A.; Gorbunova, Yulia G.; Tsivadze, Aslan Y.; Stern, Christine; Fang, Yuanyuan; Kadish, Karl M.; Dalton transactions (Cambridge, England : 2003) 48 (2019) 5372–5383; doi:10.1039/c9dt00706g

data_7049444
_publ_section_title
;
 Coordination self-assembly through weak interactions in
 meso-dialkoxyphosphoryl-substituted zinc porphyrinates.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5372
_journal_page_last               5383
_journal_paper_doi               10.1039/c9dt00706g
_journal_volume                  48
_journal_year                    2019
_chemical_formula_sum            'C38 H27 N5 O4 P Zn'
_chemical_formula_weight         713.98
_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-2014/7
_audit_update_record
;
2018-05-23 deposited with the CCDC.    2019-03-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 117.342(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   33.220(5)
_cell_length_b                   10.1145(15)
_cell_length_c                   23.218(3)
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_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      21.44
_cell_measurement_theta_min      2.21
_cell_volume                     6929.8(17)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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
_diffrn_reflns_av_R_equivalents  0.1455
_diffrn_reflns_av_unetI/netI     0.1464
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            39845
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.000
_diffrn_reflns_theta_min         2.476
_exptl_absorpt_coefficient_mu    0.803
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_description       prizm
_exptl_crystal_F_000             2936
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.593
_refine_diff_density_min         -0.412
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.957
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         10104
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.957
_refine_ls_R_factor_all          0.1525
_refine_ls_R_factor_gt           0.0616
_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^)+(0.0586P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1170
_refine_ls_wR_factor_ref         0.1514
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4945
_reflns_number_total             10104
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt00706g2.cif
_cod_data_source_block           mznCN
_cod_depositor_comments
'Adding full bibliography for 7049441--7049445.cif.'
_cod_original_cell_volume        6929.6(18)
_cod_database_code               7049444
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.843
_shelx_estimated_absorpt_t_max   0.869
_shelx_res_checksum              881
_shelx_fab_checksum              626