Synthesis, structure, and fluorescence properties of a calcium-based metal‒organic framework
Kojima, Daichi; Sanada, Tomoe; Wada, Noriyuki; Kojima, Kazuo; RSC Advances 8 (2018) 31588–; doi:10.1039/C8RA06043F

data_7231508
_publ_section_title
;
 Synthesis, structure, and fluorescence properties of a calcium-based
 metal--organic framework
;
_journal_issue                   55
_journal_name_full               'RSC Advances'
_journal_page_first              31588
_journal_paper_doi               10.1039/C8RA06043F
_journal_volume                  8
_journal_year                    2018
_chemical_formula_sum            'C56 H48 Ca4 O24'
_chemical_formula_weight         1265.28
_chemical_name_common            CaNDC_7
_chemical_name_systematic        CaNDC
_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
_audit_update_record
;
2017-12-28 deposited with the CCDC.
2018-09-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.531(4)
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   7.5660(9)
_cell_length_b                   17.062(2)
_cell_length_c                   11.3231(15)
_cell_measurement_reflns_used    6116
_cell_measurement_temperature    90.0(2)
_cell_measurement_theta_max      25.3897
_cell_measurement_theta_min      2.3873
_cell_volume                     1441.5(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      90.0(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0472
_diffrn_reflns_av_unetI/netI     0.0377
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8899
_diffrn_reflns_theta_full        25.39
_diffrn_reflns_theta_max         25.39
_diffrn_reflns_theta_min         2.39
_exptl_absorpt_coefficient_mu    0.459
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/4 (Bruker AXS Inc.)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             656
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.266
_exptl_crystal_size_mid          0.255
_exptl_crystal_size_min          0.232
_refine_diff_density_max         0.740
_refine_diff_density_min         -0.288
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.902
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         2646
_refine_ls_number_restraints     126
_refine_ls_restrained_S_all      0.882
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0304
_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^)+(0.1000P)^2^+0.2465P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1063
_refine_ls_wR_factor_ref         0.1109
_reflns_number_gt                2445
_reflns_number_total             2646
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ra06043f1.cif
_cod_data_source_block           I
_cod_database_code               7231508
_shelx_res_checksum              13347