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_7216350
_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_absolute_configuration syn
_chemical_formula_moiety         'C45 H39 N5 O3 Zn'
_chemical_formula_sum            'C45 H39 N5 O3 Zn'
_chemical_formula_weight         763.18
_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                 104.440(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.372(7)
_cell_length_b                   22.684(14)
_cell_length_c                   18.375(11)
_cell_measurement_reflns_used    7761
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      25.30
_cell_measurement_theta_min      2.10
_cell_volume                     4187(5)
_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    'Il Milione (Burla, et al., 2007)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 7.111
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'VariMax DW with Saturn'
_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  0.1169
_diffrn_reflns_av_unetI/netI     0.2225
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            29029
_diffrn_reflns_point_group_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.255
_diffrn_reflns_theta_min         2.028
_exptl_absorpt_coefficient_mu    0.630
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.772
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.211
_exptl_crystal_description       needle
_exptl_crystal_F_000             1592
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_platon_squeeze_details
;
 The asymmetric unit contains highly disordered solvent molecules
 which could not identified. Their contribution on the diffraction
 data  was subtracted by the SQUEEZE command in the program PLATON (Spek, 2009).
;
_refine_diff_density_max         0.803
_refine_diff_density_min         -0.528
_refine_diff_density_rms         0.089
_refine_ls_abs_structure_details
;
 Flack x determined using 1593 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.10(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     968
_refine_ls_number_reflns         14538
_refine_ls_number_restraints     333
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.1955
_refine_ls_R_factor_gt           0.1136
_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^)+(0.1068P)^2^+0.5412P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2384
_refine_ls_wR_factor_ref         0.2990
_reflns_Friedel_coverage         0.881
_reflns_Friedel_fraction_full    0.925
_reflns_Friedel_fraction_max     0.924
_reflns_number_gt                6814
_reflns_number_total             14538
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4ce00861h2.cif
_cod_data_source_block           Zn4Py
_cod_depositor_comments
'Adding full bibliography for 7216349--7216350.cif.'
_cod_database_code               7216350
_shelx_estimated_absorpt_t_min   0.814
_shelx_estimated_absorpt_t_max   0.988
_shelxl_version_number           2013-4
_shelx_res_checksum              7009