Structure modulation of manganese coordination polymers consisting of 1,4-naphthalene dicarboxylate and 1,10-phenanthroline.
Lou, Yongbing; Wang, Jingjing; Tao, Yinhua; Chen, Jinxi; Mishima, Akio; Ohba, Masaaki; Dalton transactions (Cambridge, England : 2003) 43 (2014) 8508–8514; doi:10.1039/c4dt00388h

data_7030353
_publ_section_title
;
 Structure modulation of manganese coordination polymers consisting of
 1,4-naphthalene dicarboxylate and 1,10-phenanthroline.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8508
_journal_page_last               8514
_journal_paper_doi               10.1039/c4dt00388h
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C96 H56 Mn4 N8 O16'
_chemical_formula_weight         1797.25
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.372(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.065(13)
_cell_length_b                   29.487(16)
_cell_length_c                   27.410(15)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      3
_cell_volume                     18337(18)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0926
_diffrn_reflns_av_unetI/netI     0.0796
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            77573
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    0.606
_exptl_absorpt_correction_T_max  0.8617
_exptl_absorpt_correction_T_min  0.8373
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7328
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_platon_squeeze_details
;
;
_refine_diff_density_max         0.604
_refine_diff_density_min         -0.773
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1003
_refine_ls_number_reflns         16095
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.1396
_refine_ls_R_factor_gt           0.0944
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0100P)^2^+250.2533P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1590
_refine_ls_wR_factor_ref         0.1791
_reflns_number_gt                10735
_reflns_number_total             16095
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt00388h2.cif
_cod_data_source_block           967172noguest
_cod_depositor_comments
'Adding full bibliography for 7030353--7030355.cif.'
_cod_original_cell_volume        18337(17)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7030353