Borohydride-containing coordination polymers: synthesis, air stability and dehydrogenation
Kadota, Kentaro; Duong, Nghia Tuan; Nishiyama, Yusuke; Sivaniah, Easan; Kitagawa, Susumu; Horike, Satoshi; Chemical Science  (2019) –; doi:10.1039/C9SC00731H

data_1551036
_publ_section_title
;
 Borohydride-containing coordination polymers: synthesis, air stability
 and dehydrogenation
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/C9SC00731H
_journal_year                    2019
_chemical_formula_structural     'C8 B2 Ca1 N4 H16'
_chemical_formula_sum            'C8 H16 B2 Ca N4'
_chemical_formula_weight         229.939
_chemical_name_common            Ca-pyz
_chemical_name_systematic
;
    ?
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           68
_space_group_name_H-M_alt        'C c c a :2'
_symmetry_space_group_name_Hall  '-C 2a 2ac'
_symmetry_space_group_name_H-M   'C c c a :2'
_audit_update_record
;
2018-07-13 deposited with the CCDC.    2019-05-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.1233(12)
_cell_length_b                   10.5994(11)
_cell_length_c                   11.2028(12)
_cell_measurement_temperature    298
_cell_volume                     1320.8(2)
_computing_cell_refinement       'PDXL Version 2.8.1.1 (Rigaku, 2017)'
_computing_data_collection       'ENTER THE DATA COLLECTION PROGRAM NAME'
_computing_publication_material  'PDXL Version 2.8.1.1 (Rigaku, 2017)'
_computing_structure_refinement  'PDXL Version 2.8.1.1 (Rigaku, 2017)'
_computing_structure_solution    'EXPO2009 (Altomare, A. et.al., 2009)'
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'ENTER THE MEASUREMENT DEVICE NAME'
_diffrn_measurement_method       2\q
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     1
_exptl_crystal_density_diffrn    1.16
_exptl_crystal_F_000             488.00
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  white
_pd_meas_2theta_range_inc        0.0100
_pd_meas_2theta_range_max        60.0000
_pd_meas_2theta_range_min        6.0000
_pd_meas_number_of_points        5401
_pd_proc_ls_pref_orient_corr
;
    March-Dollase
    h = 1, k = 1, l = 1, Ratio = 1.127(12)
;
_pd_proc_ls_prof_R_factor        0.0511
_pd_proc_ls_prof_wR_expected     0.0298
_pd_proc_ls_prof_wR_factor       0.0778
_refine_ls_goodness_of_fit_all   2.6101
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     26
_refine_ls_number_restraints     24
_refine_ls_shift/su_max          0.0020
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme      sigma
_reflns_d_resolution_high        1.0009
_reflns_d_resolution_low         6.3307
_reflns_limit_h_max              11
_reflns_limit_h_min              0
_reflns_limit_k_max              10
_reflns_limit_k_min              0
_reflns_limit_l_max              11
_reflns_limit_l_min              0
_reflns_number_total             352
_cod_data_source_file            c9sc00731h2.cif
_cod_data_source_block           Ca-pyz
_cod_depositor_comments
;

2022-09-15
Space group name changed to comply with IUCR recomendations
                 miguel
;
_cod_original_formula_sum        'C8 H16 B2 Ca1 N4'
_cod_database_code               1551036
_rigaku_reference_intensity_ratio 3.32
_rigaku_pref_orient_index_h      1
_rigaku_pref_orient_index_k      1
_rigaku_pref_orient_index_l      1