Control of higher-order structures of zinc chlorophyll coordination polymers
Shinozaki, Y.; Yoshikawa, I.; Araki, K.; Sugawa, K.; Otsuki, J.; CrystEngComm 16 (2014) 9155–; doi:10.1039/C4CE00861H

data_7216349
_publ_section_title
;
 Control of higher-order structures of zinc chlorophyll coordination
 polymers
;
_journal_issue                   39
_journal_name_full               CrystEngComm
_journal_page_first              9155
_journal_paper_doi               10.1039/C4CE00861H
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         '2(C45 H39 N5 O3 Zn), 2(C4 H10 O), C4 H8 O'
_chemical_formula_sum            'C102 H106 N10 O9 Zn2'
_chemical_formula_weight         1746.70
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 99.879(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.904(4)
_cell_length_b                   14.159(3)
_cell_length_c                   21.949(5)
_cell_measurement_reflns_used    12201
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.00
_cell_volume                     4563.1(19)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r3'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r3 (Rigaku, 2009)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r3'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 7.111
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       \w
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0795
_diffrn_reflns_av_unetI/netI     0.1064
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            37583
_diffrn_reflns_point_group_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.935
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         3.028
_exptl_absorpt_coefficient_mu    0.589
_exptl_absorpt_correction_T_max  0.926
_exptl_absorpt_correction_T_min  0.888
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_description       rhombic
_exptl_crystal_F_000             1840
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.130
_platon_squeeze_details
;
 The asymmetric unit contains a highly disordered tetrahydrofuran molecule,
 and the contribution on the diffraction data was subtracted 
 by the SQUEEZE command in the program PLATON (Spek, 2009).
;
_refine_diff_density_max         1.066
_refine_diff_density_min         -0.811
_refine_diff_density_rms         0.092
_refine_ls_abs_structure_details
;
 Flack x determined using 4168 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.061(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     999
_refine_ls_number_reflns         19583
_refine_ls_number_restraints     341
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.1002
_refine_ls_R_factor_gt           0.0787
_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^)+(0.1236P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2032
_refine_ls_wR_factor_ref         0.2271
_reflns_Friedel_coverage         0.842
_reflns_Friedel_fraction_full    0.932
_reflns_Friedel_fraction_max     0.891
_reflns_number_gt                14216
_reflns_number_total             19583
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4ce00861h2.cif
_cod_data_source_block           Zn3Py
_cod_depositor_comments
'Adding full bibliography for 7216349--7216350.cif.'
_cod_database_code               7216349
_shelx_estimated_absorpt_t_min   0.867
_shelx_estimated_absorpt_t_max   0.927
_shelxl_version_number           2013-4
_shelx_res_checksum              45333