A series of s-block (Ca, Sr and Ba) metal‒organic frameworks: synthesis and structure‒property correlation
Asha, K. S.; Makkitaya, Madhuri; Sirohi, Anshu; Yadav, Lalit; Sheet, Goutam; Mandal, Sukhendu; CrystEngComm 18 (2016) 1046–; doi:10.1039/C5CE01995H

data_7223750
_publ_section_title
;
 A series of s-block (Ca, Sr and Ba) metal--organic frameworks: synthesis
 and structure--property correlation
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              1046
_journal_paper_doi               10.1039/C5CE01995H
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C72.5 H54.5 Ca3.5 N2.5 O23'
_chemical_formula_weight         1468.96
_chemical_name_common            CalciumMOF
_chemical_name_systematic
;
 ?
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2015-12-17 deposited with the CCDC.
2016-01-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.994(9)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   28.281(4)
_cell_length_b                   20.849(3)
_cell_length_c                   30.699(4)
_cell_measurement_temperature    298(2)
_cell_volume                     18098(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2351
_diffrn_reflns_av_unetI/netI     0.2646
_diffrn_reflns_laue_measured_fraction_full 0.962
_diffrn_reflns_laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -35
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_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            75149
_diffrn_reflns_point_group_measured_fraction_full 0.962
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.410
_diffrn_reflns_theta_min         2.321
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_exptl_absorpt_correction_T_max  0.960
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_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
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_exptl_crystal_description       platelike
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     941
_refine_ls_number_reflns         21771
_refine_ls_number_restraints     0
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_refine_ls_R_factor_gt           0.1250
_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^)+(0.1324P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.2952
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_reflns_number_gt                8260
_reflns_number_total             21771
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ce01995h2.cif
_cod_data_source_block           compound1
_cod_depositor_comments
'Adding full bibliography for 7223750--7223752.cif.'
_cod_original_formula_sum        'C72.50 H54.50 Ca3.50 N2.50 O23'
_cod_database_code               7223750
_shelx_estimated_absorpt_t_min   0.947
_shelx_estimated_absorpt_t_max   0.960
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_shelx_res_checksum              50302